=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/01 job id: 47637755 --- Point --- name: 10 plot: h2o_32_ri_rpa_mp2 regex: Total RI-RPA Time= label: RI-RPA (8n/2r/6t) --- Point --- name: 11 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-RPA (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/02 job id: 47637756 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/03 job id: 47637757 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/04 job id: 47637758 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/05 job id: 47637759 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/06 job id: 47637760 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/07 job id: 47637761 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/08 job id: 47637762 --- Point --- name: 110 plot: h2o_64_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 111 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/09 job id: 47637763 --- Point --- name: 200 plot: h2o_128_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 201 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/10 job id: 47637764 --- Point --- name: 202 plot: h2o_128_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 203 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/11 job id: 47637765 --- Point --- name: 204 plot: h2o_128_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 205 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/12 job id: 47637766 --- Point --- name: 206 plot: h2o_128_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 207 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/13 job id: 47637767 --- Point --- name: 208 plot: h2o_128_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 209 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/14 job id: 47637768 --- Point --- name: 210 plot: h2o_128_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 211 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/15 job id: 47637769 --- Point --- name: 400 plot: h2o_256_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 401 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/16 job id: 47637770 --- Point --- name: 402 plot: h2o_256_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 403 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/17 job id: 47637771 --- Point --- name: 404 plot: h2o_256_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 405 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/18 job id: 47637772 --- Point --- name: 406 plot: h2o_256_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 407 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/19 job id: 47637774 --- Point --- name: 408 plot: h2o_256_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 409 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/20 job id: 47637775 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/21 job id: 47637776 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/22 job id: 47637777 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/23 job id: 47637778 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/24 job id: 47637779 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/25 job id: 47637780 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/26 job id: 47637781 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/27 job id: 47637782 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.042 133.466 133.467 farming_run 1 2.0 132.941 132.960 133.433 133.436 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 4194304 0.0% 0.0% 100.0% flops 14 x 32 x 32 154140672 0.0% 0.0% 100.0% flops 29 x 32 x 32 159645696 0.0% 0.0% 100.0% flops 14 x 14 x 32 208732160 0.0% 0.0% 100.0% flops 29 x 14 x 32 212860928 0.0% 0.0% 100.0% flops 14 x 29 x 32 212860928 0.0% 0.0% 100.0% flops 29 x 29 x 32 227352576 0.0% 0.0% 100.0% flops 14 x 32 x 14 896801644032 0.0% 0.0% 100.0% flops 29 x 32 x 14 928925089792 0.0% 0.0% 100.0% flops 14 x 32 x 29 928925089792 0.0% 0.0% 100.0% flops 29 x 32 x 29 962100985856 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693169221632 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753639550976 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.164741E+12 0.0% 0.0% 100.0% flops max/rank 447.801317E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249492158 0.0% 0.0% 100.0% number of processed stacks 164328 0.0% 0.0% 100.0% average stack size 0.0 0.0 1518.3 marketing flops 7.165779E+12 ------------------------------------------------------------------------------- # multiplications 1160 max memory usage/rank 1.475219E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.025 114.936 114.937 qs_energies 1 2.0 0.000 0.000 114.734 114.735 mp2_main 1 3.0 0.000 0.000 112.647 112.648 mp2_gpw_main 1 4.0 0.019 0.026 111.621 111.623 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.615 93.011 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.911 55.308 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.169 41.360 46.516 get_2c_integrals 1 6.0 0.008 0.009 37.150 37.531 integrate_v_rspace 273 8.0 0.439 0.452 24.767 29.812 pw_transfer 6555 10.6 0.374 0.390 27.483 27.967 fft_wrap_pw1pw2 5465 11.4 0.047 0.049 26.110 26.601 grid_integrate_task_list 273 9.0 20.573 26.127 20.573 26.127 fft_wrap_pw1pw2_100 2178 12.4 1.213 1.447 23.635 24.125 compute_2c_integrals 1 7.0 0.002 0.002 19.822 19.824 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.959 19.546 mp2_eri_2c_integrate_gpw 1 9.0 2.364 2.428 18.956 19.543 rpa_ri_compute_en 1 5.0 0.019 0.020 18.897 19.135 cp_fm_cholesky_decompose 12 8.2 17.269 17.673 17.269 17.673 fft3d_s 5443 13.4 16.170 16.637 16.193 16.659 cholesky_decomp 1 7.0 0.000 0.000 16.162 16.560 ao_to_mo_and_store_B_mult_1 272 7.0 10.720 15.296 10.720 15.296 calculate_wavefunction 272 8.0 5.388 5.536 12.507 13.116 rpa_num_int 1 6.0 0.000 0.000 10.652 10.661 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.638 10.645 calc_mat_Q 8 8.0 0.000 0.000 9.486 9.576 contract_S_to_Q 8 9.0 0.000 0.000 8.905 8.998 calc_potential_gpw 544 9.5 0.005 0.006 8.286 8.725 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.266 8.624 parallel_gemm_fm 14 9.1 0.000 0.000 8.508 8.596 parallel_gemm_fm_cosma 14 10.1 8.508 8.596 8.508 8.596 potential_pw2rs 545 10.0 0.107 0.109 7.719 8.365 collocate_single_gaussian 272 10.0 0.039 0.042 7.515 7.839 create_integ_mat 1 6.0 0.014 0.027 7.753 7.762 array2fm 1 7.0 0.000 0.000 6.809 7.162 pw_scatter_s 2720 13.7 4.418 4.620 4.418 4.620 pw_gather_s 2722 13.2 3.901 4.251 3.901 4.251 array2fm_buffer_send 1 8.0 2.928 3.165 2.928 3.165 pw_poisson_solve 545 10.5 1.098 1.136 2.177 2.412 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.622708, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2820.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.036 396.820 396.821 farming_run 1 2.0 396.145 396.149 396.779 396.782 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.229332E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 12366190. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 209.883 209.883 qs_energies 1 2.0 0.000 0.000 209.646 209.651 scf_env_do_scf 1 3.0 0.000 0.000 106.947 106.948 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.045 106.053 rebuild_ks_matrix 4 6.0 0.000 0.000 106.044 106.052 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 106.044 106.052 hfx_ks_matrix 4 8.0 0.001 0.001 105.662 105.667 integrate_four_center 4 9.0 0.144 0.450 105.661 105.666 mp2_main 1 3.0 0.000 0.000 102.397 102.402 mp2_gpw_main 1 4.0 0.032 0.047 101.546 101.555 integrate_four_center_main 4 10.0 0.129 0.489 97.333 99.749 integrate_four_center_bin 264 11.0 97.204 99.696 97.204 99.696 init_scf_loop 1 4.0 0.000 0.000 92.710 92.710 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.385 75.469 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.004 55.089 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 41.825 46.747 integrate_v_rspace 95 8.0 0.398 0.568 28.206 32.975 pw_transfer 2240 10.6 0.146 0.177 29.959 30.398 fft_wrap_pw1pw2 1868 11.4 0.019 0.024 28.962 29.446 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 27.010 28.769 grid_integrate_task_list 95 9.0 23.496 28.490 23.496 28.490 ao_to_mo_and_store_B_mult_1 91 7.0 10.498 27.638 10.498 27.638 fft_wrap_pw1pw2_100 730 12.4 1.283 1.442 26.676 27.219 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.830 1.895 25.278 25.290 get_2c_integrals 1 6.0 0.000 0.001 20.288 20.316 compute_2c_integrals 1 7.0 0.002 0.003 19.278 19.282 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.906 19.153 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.885 18.905 19.151 fft3d_s 1823 13.4 18.449 19.024 18.462 19.038 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.236 14.236 calculate_wavefunction 91 8.0 2.011 2.042 9.734 9.967 mp2_ri_gpw_compute_en_expansio 172 7.0 0.560 0.600 8.868 9.442 potential_pw2rs 186 10.0 0.034 0.035 8.653 9.220 local_gemm 172 8.0 8.309 8.863 8.309 8.863 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.522 8.187 8.825 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.264 8.539 calc_potential_gpw 182 9.5 0.002 0.002 7.916 8.118 collocate_single_gaussian 91 10.0 0.017 0.023 7.917 8.093 mp_sendrecv_dm3 2068 8.0 6.213 6.840 6.213 6.840 mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.433 6.349 6.433 mp_sync 37 10.5 3.037 5.618 3.037 5.618 pw_gather_s 912 13.2 4.914 5.476 4.914 5.476 pw_scatter_s 910 13.7 3.924 4.277 3.924 4.277 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.544162, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1516.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.846144E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 1525483. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.073 53.649 53.651 qs_mol_dyn_low 1 2.0 0.004 0.009 53.288 53.317 qs_forces 11 3.9 0.003 0.011 53.057 53.059 qs_energies 11 4.9 0.002 0.003 51.541 51.563 scf_env_do_scf 11 5.9 0.000 0.001 45.627 45.628 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.606 43.607 qs_scf_new_mos 108 7.5 0.000 0.001 33.440 33.730 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.439 33.730 dbcsr_multiply_generic 2286 12.5 0.094 0.098 32.998 33.392 ot_scf_mini 108 9.5 0.002 0.002 31.774 31.949 multiply_cannon 2286 13.5 0.185 0.204 25.667 27.287 multiply_cannon_loop 2286 14.5 1.482 1.566 25.013 26.646 velocity_verlet 10 3.0 0.001 0.002 26.008 26.011 ot_mini 108 10.5 0.001 0.001 19.184 19.427 qs_ot_get_derivative 108 11.5 0.001 0.002 16.184 16.353 mp_waitall_1 245248 16.5 8.347 14.221 8.347 14.221 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.930 12.378 multiply_cannon_multrec 54864 15.5 4.236 6.623 7.466 10.825 qs_ot_get_p 119 10.4 0.001 0.002 7.984 8.262 rebuild_ks_matrix 119 8.3 0.000 0.000 7.920 8.051 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.018 7.920 8.051 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.958 7.079 mp_sum_l 7287 12.8 5.422 6.980 5.422 6.980 multiply_cannon_sync_h2d 54864 15.5 5.902 6.815 5.902 6.815 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.623 6.053 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.353 5.474 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.305 5.344 init_scf_run 11 5.9 0.000 0.002 4.598 4.598 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.597 4.598 sum_up_and_integrate 119 10.3 0.012 0.017 4.534 4.541 integrate_v_rspace 119 11.3 0.003 0.004 4.522 4.529 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.516 4.516 dbcsr_mm_accdrv_process 76910 16.1 1.138 1.823 3.150 4.439 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.244 4.383 calculate_rho_elec 119 8.7 0.012 0.018 4.243 4.383 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.312 4.312 cp_fm_redistribute_end 50 14.0 2.200 4.287 2.206 4.290 cp_fm_diag_elpa_base 50 14.0 2.078 4.180 2.082 4.188 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.884 3.081 apply_single 119 13.6 0.000 0.000 2.884 3.080 calculate_dm_sparse 119 9.5 0.000 0.001 2.879 3.020 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.753 2.892 rs_pw_transfer 974 11.9 0.012 0.013 2.739 2.815 ot_diis_step 108 11.5 0.006 0.009 2.694 2.695 jit_kernel_multiply 13 15.8 1.953 2.555 1.953 2.555 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.425 2.496 calculate_first_density_matrix 1 7.0 0.000 0.001 2.444 2.449 density_rs2pw 119 9.7 0.004 0.005 2.189 2.313 acc_transpose_blocks 54864 15.5 0.226 0.249 1.740 2.213 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.009 2.208 2.210 grid_integrate_task_list 119 12.3 2.010 2.120 2.010 2.120 wfi_extrapolate 11 7.9 0.001 0.003 2.080 2.080 mp_sum_d 4135 12.0 1.402 2.026 1.402 2.026 init_scf_loop 11 6.9 0.000 0.000 2.004 2.004 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.954 2.002 potential_pw2rs 119 12.3 0.004 0.004 1.878 1.893 pw_transfer 1439 11.6 0.052 0.058 1.734 1.803 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.658 1.729 make_m2s 4572 13.5 0.053 0.056 1.615 1.666 make_images 4572 14.5 0.133 0.138 1.533 1.581 grid_collocate_task_list 119 9.7 1.355 1.423 1.355 1.423 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.382 1.415 mp_alltoall_d11v 2130 13.8 1.288 1.405 1.288 1.405 mp_waitany 12084 13.8 1.265 1.368 1.265 1.368 fft3d_ps 1201 14.6 0.367 0.474 1.296 1.358 fft_wrap_pw1pw2_140 487 13.2 0.189 0.207 1.281 1.356 dbcsr_dot_sd 1205 11.9 0.049 0.061 0.781 1.148 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.651000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 486.772736E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1434430. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 39.041 39.041 qs_mol_dyn_low 1 2.0 0.003 0.003 38.872 38.880 qs_forces 11 3.9 0.002 0.003 38.815 38.816 qs_energies 11 4.9 0.001 0.002 37.109 37.112 scf_env_do_scf 11 5.9 0.000 0.001 32.071 32.071 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.623 29.624 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.287 21.635 qs_scf_new_mos 108 7.5 0.001 0.001 20.220 20.466 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.220 20.466 ot_scf_mini 108 9.5 0.002 0.003 19.329 19.499 velocity_verlet 10 3.0 0.001 0.002 18.420 18.421 multiply_cannon 2286 13.5 0.208 0.216 16.280 17.829 multiply_cannon_loop 2286 14.5 0.913 0.982 15.167 16.496 ot_mini 108 10.5 0.001 0.001 11.785 12.018 mp_waitall_1 200699 16.5 5.667 10.774 5.667 10.774 qs_ot_get_derivative 108 11.5 0.001 0.001 9.317 9.490 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.099 9.369 multiply_cannon_multrec 27432 15.5 1.998 4.580 5.895 8.671 rebuild_ks_matrix 119 8.3 0.000 0.000 7.290 7.428 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.289 7.428 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.437 6.563 dbcsr_mm_accdrv_process 47894 16.0 3.058 4.968 3.826 5.672 qs_ot_get_p 119 10.4 0.001 0.001 4.640 4.870 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.588 4.431 sum_up_and_integrate 119 10.3 0.025 0.028 4.283 4.289 integrate_v_rspace 119 11.3 0.002 0.003 4.258 4.265 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.053 4.128 apply_single 119 13.6 0.000 0.000 3.053 4.128 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.950 3.986 calculate_rho_elec 119 8.7 0.021 0.024 3.950 3.985 mp_sum_l 7287 12.8 2.022 3.972 2.022 3.972 init_scf_run 11 5.9 0.000 0.001 3.837 3.837 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.836 3.837 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.155 3.173 rs_pw_transfer 974 11.9 0.010 0.012 2.726 3.128 multiply_cannon_sync_h2d 27432 15.5 2.178 2.797 2.178 2.797 make_m2s 4572 13.5 0.052 0.054 2.530 2.743 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.719 2.719 make_images 4572 14.5 0.201 0.238 2.441 2.650 density_rs2pw 119 9.7 0.004 0.004 2.226 2.633 init_scf_loop 11 6.9 0.000 0.000 2.425 2.426 ot_diis_step 108 11.5 0.010 0.011 2.418 2.419 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.374 2.374 cp_fm_redistribute_end 50 14.0 1.202 2.342 1.207 2.346 calculate_first_density_matrix 1 7.0 0.000 0.000 2.295 2.298 cp_fm_diag_elpa_base 50 14.0 1.104 2.237 1.134 2.283 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.150 2.238 calculate_dm_sparse 119 9.5 0.000 0.001 2.044 2.118 potential_pw2rs 119 12.3 0.006 0.006 1.994 2.004 pw_transfer 1439 11.6 0.066 0.071 1.971 2.002 grid_integrate_task_list 119 12.3 1.839 1.952 1.839 1.952 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.879 1.911 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.852 1.855 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.659 1.697 make_images_data 4572 15.5 0.045 0.051 1.157 1.578 jit_kernel_multiply 8 16.2 0.715 1.569 0.715 1.569 prepare_preconditioner 11 7.9 0.000 0.000 1.521 1.548 make_preconditioner 11 8.9 0.000 0.000 1.521 1.547 acc_transpose_blocks 27432 15.5 0.111 0.119 1.200 1.492 fft_wrap_pw1pw2_140 487 13.2 0.204 0.213 1.459 1.491 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.008 1.489 wfi_extrapolate 11 7.9 0.001 0.001 1.479 1.479 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.421 1.478 fft3d_ps 1201 14.6 0.521 0.576 1.428 1.453 grid_collocate_task_list 119 9.7 1.275 1.431 1.275 1.431 mp_alltoall_d11v 2130 13.8 1.196 1.344 1.196 1.344 mp_allgather_i34 2286 14.5 0.552 1.309 0.552 1.309 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.266 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.175 1.223 mp_sum_d 4135 12.0 0.566 1.002 0.566 1.002 mp_waitany 5720 13.7 0.520 0.948 0.520 0.948 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.937 0.937 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.544 0.936 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.910 0.922 acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 0.649 0.858 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.605 0.767 0.818 make_images_sizes 4572 15.5 0.005 0.005 0.553 0.801 mp_alltoall_i44 4572 16.5 0.548 0.797 0.548 0.797 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.041000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.454545, yerr=1.616035 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.335360E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607886. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 32.038 32.039 qs_mol_dyn_low 1 2.0 0.003 0.003 31.792 31.826 qs_forces 11 3.9 0.002 0.003 31.736 31.737 qs_energies 11 4.9 0.001 0.002 30.150 30.153 scf_env_do_scf 11 5.9 0.000 0.001 25.550 25.550 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.047 23.047 dbcsr_multiply_generic 2286 12.5 0.095 0.097 16.199 16.294 velocity_verlet 10 3.0 0.001 0.002 15.224 15.225 qs_scf_new_mos 108 7.5 0.001 0.001 14.823 14.837 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.822 14.837 ot_scf_mini 108 9.5 0.002 0.002 14.095 14.111 multiply_cannon 2286 13.5 0.196 0.202 12.988 13.741 multiply_cannon_loop 2286 14.5 0.640 0.667 12.232 12.948 ot_mini 108 10.5 0.001 0.001 8.629 8.640 qs_ot_get_derivative 108 11.5 0.001 0.001 7.132 7.143 multiply_cannon_multrec 18288 15.5 1.944 2.980 6.755 7.135 rebuild_ks_matrix 119 8.3 0.000 0.000 6.376 6.393 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.375 6.393 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.622 5.638 dbcsr_mm_accdrv_process 38222 16.0 3.891 5.365 4.725 5.493 sum_up_and_integrate 119 10.3 0.031 0.032 3.973 3.978 integrate_v_rspace 119 11.3 0.003 0.003 3.942 3.950 mp_waitall_1 158411 16.6 2.576 3.796 2.576 3.796 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.486 3.492 calculate_rho_elec 119 8.7 0.031 0.032 3.486 3.491 init_scf_run 11 5.9 0.000 0.001 3.428 3.428 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.428 3.428 qs_ot_get_p 119 10.4 0.001 0.001 3.306 3.327 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.686 3.291 rs_pw_transfer 974 11.9 0.009 0.010 2.288 2.532 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.398 2.508 init_scf_loop 11 6.9 0.000 0.000 2.486 2.487 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.021 2.352 apply_single 119 13.6 0.000 0.000 2.021 2.352 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.247 2.254 density_rs2pw 119 9.7 0.004 0.004 1.975 2.241 calculate_first_density_matrix 1 7.0 0.000 0.000 2.201 2.202 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.982 1.983 grid_integrate_task_list 119 12.3 1.811 1.925 1.811 1.925 pw_transfer 1439 11.6 0.066 0.070 1.902 1.912 make_m2s 4572 13.5 0.044 0.045 1.760 1.880 jit_kernel_multiply 10 15.7 0.782 1.859 0.782 1.859 calculate_dm_sparse 119 9.5 0.000 0.000 1.814 1.825 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.809 1.821 make_images 4572 14.5 0.191 0.203 1.674 1.791 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.732 1.743 cp_fm_diag_elpa_base 50 14.0 1.709 1.721 1.731 1.742 potential_pw2rs 119 12.3 0.007 0.008 1.727 1.734 prepare_preconditioner 11 7.9 0.000 0.000 1.714 1.717 make_preconditioner 11 8.9 0.000 0.000 1.714 1.717 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.669 1.671 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.567 1.653 multiply_cannon_sync_h2d 18288 15.5 1.383 1.560 1.383 1.560 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.543 1.549 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.519 1.526 ot_diis_step 108 11.5 0.011 0.011 1.476 1.476 fft_wrap_pw1pw2_140 487 13.2 0.256 0.262 1.452 1.463 grid_collocate_task_list 119 9.7 1.245 1.381 1.245 1.381 mp_sum_l 7287 12.8 1.062 1.332 1.062 1.332 fft3d_ps 1201 14.6 0.528 0.546 1.292 1.304 acc_transpose_blocks 18288 15.5 0.078 0.081 1.250 1.269 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.181 1.188 wfi_extrapolate 11 7.9 0.001 0.001 1.173 1.173 qs_energies_init_hamiltonians 11 5.9 0.006 0.010 0.955 0.956 make_images_data 4572 15.5 0.045 0.048 0.788 0.916 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.874 0.894 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.683 0.843 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.823 0.826 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.794 0.806 mp_waitany 9880 13.7 0.526 0.797 0.526 0.797 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.122 0.519 0.768 mp_alltoall_d11v 2130 13.8 0.660 0.753 0.660 0.753 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.646 0.730 cp_fm_cholesky_invert 11 10.9 0.718 0.722 0.718 0.722 mp_alltoall_z22v 1201 16.6 0.619 0.687 0.619 0.687 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.039000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 554.708992E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.026 35.064 35.065 qs_mol_dyn_low 1 2.0 0.003 0.003 34.821 34.833 qs_forces 11 3.9 0.002 0.003 34.764 34.765 qs_energies 11 4.9 0.001 0.002 33.032 33.037 scf_env_do_scf 11 5.9 0.000 0.001 28.021 28.023 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.611 24.612 dbcsr_multiply_generic 2286 12.5 0.099 0.103 18.051 18.193 velocity_verlet 10 3.0 0.002 0.002 17.723 17.725 qs_scf_new_mos 108 7.5 0.001 0.001 16.186 16.237 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.186 16.236 ot_scf_mini 108 9.5 0.002 0.003 15.252 15.299 multiply_cannon 2286 13.5 0.224 0.254 14.534 15.009 multiply_cannon_loop 2286 14.5 0.952 0.981 13.591 13.963 ot_mini 108 10.5 0.001 0.001 9.239 9.297 multiply_cannon_multrec 27432 15.5 2.375 3.031 8.646 9.015 qs_ot_get_derivative 108 11.5 0.001 0.001 7.425 7.475 dbcsr_mm_accdrv_process 47916 15.9 5.317 7.224 6.179 7.385 rebuild_ks_matrix 119 8.3 0.000 0.000 6.559 6.623 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.559 6.622 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.817 5.874 sum_up_and_integrate 119 10.3 0.035 0.037 3.800 3.808 integrate_v_rspace 119 11.3 0.003 0.003 3.765 3.774 init_scf_run 11 5.9 0.000 0.001 3.685 3.686 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.685 3.685 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.542 3.570 calculate_rho_elec 119 8.7 0.040 0.046 3.541 3.570 qs_ot_get_p 119 10.4 0.001 0.001 3.404 3.471 init_scf_loop 11 6.9 0.000 0.000 3.390 3.391 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.749 3.142 prepare_preconditioner 11 7.9 0.000 0.000 2.536 2.545 make_preconditioner 11 8.9 0.000 0.000 2.536 2.545 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.147 2.468 calculate_first_density_matrix 1 7.0 0.000 0.000 2.305 2.308 make_m2s 4572 13.5 0.054 0.056 2.143 2.257 mp_waitall_1 137007 16.6 1.790 2.223 1.790 2.223 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.042 2.183 apply_single 119 13.6 0.000 0.000 2.042 2.183 rs_pw_transfer 974 11.9 0.009 0.009 1.977 2.164 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.151 2.159 make_images 4572 14.5 0.271 0.331 2.035 2.149 density_rs2pw 119 9.7 0.004 0.004 1.935 2.124 calculate_dm_sparse 119 9.5 0.000 0.000 2.048 2.098 pw_transfer 1439 11.6 0.066 0.070 1.993 2.028 grid_integrate_task_list 119 12.3 1.821 1.951 1.821 1.951 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.899 1.938 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.912 1.938 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.829 1.830 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.795 1.796 ot_diis_step 108 11.5 0.012 0.012 1.773 1.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.634 fft_wrap_pw1pw2_140 487 13.2 0.289 0.302 1.569 1.610 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.580 1.588 cp_fm_diag_elpa_base 50 14.0 1.545 1.560 1.577 1.586 potential_pw2rs 119 12.3 0.009 0.010 1.545 1.547 jit_kernel_multiply 8 15.7 0.800 1.508 0.800 1.508 acc_transpose_blocks 27432 15.5 0.114 0.115 1.477 1.497 grid_collocate_task_list 119 9.7 1.251 1.418 1.251 1.418 fft3d_ps 1201 14.6 0.557 0.607 1.337 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.324 1.324 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.812 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.232 1.242 mp_sum_l 7287 12.8 0.950 1.220 0.950 1.220 cp_fm_upper_to_full 72 14.2 0.806 1.147 0.806 1.147 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.099 1.120 multiply_cannon_sync_h2d 27432 15.5 1.001 1.076 1.001 1.076 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.075 1.075 dbcsr_complete_redistribute 329 12.2 0.122 0.144 0.779 1.051 make_images_data 4572 15.5 0.044 0.048 0.835 0.954 mp_alltoall_d11v 2130 13.8 0.735 0.926 0.735 0.926 hybrid_alltoall_any 4725 16.4 0.062 0.152 0.734 0.897 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 0.800 0.877 acc_transpose_blocks_kernels 27432 16.5 0.268 0.277 0.831 0.843 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.836 0.842 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.571 0.835 cp_fm_cholesky_invert 11 10.9 0.750 0.753 0.750 0.753 mp_alltoall_i22 627 13.8 0.418 0.707 0.418 0.707 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.065000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.000000, yerr=2.796101 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 594.841600E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 28.658 28.659 qs_mol_dyn_low 1 2.0 0.003 0.003 28.474 28.481 qs_forces 11 3.9 0.002 0.002 28.415 28.416 qs_energies 11 4.9 0.001 0.001 26.681 26.684 scf_env_do_scf 11 5.9 0.000 0.001 21.729 21.729 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.191 19.192 velocity_verlet 10 3.0 0.002 0.002 14.589 14.591 dbcsr_multiply_generic 2286 12.5 0.092 0.097 12.398 12.464 qs_scf_new_mos 108 7.5 0.001 0.001 11.143 11.172 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.143 11.171 ot_scf_mini 108 9.5 0.002 0.002 10.466 10.495 multiply_cannon 2286 13.5 0.233 0.240 9.843 10.305 multiply_cannon_loop 2286 14.5 0.334 0.346 8.931 9.113 multiply_cannon_multrec 9144 15.5 1.686 1.922 6.043 6.289 rebuild_ks_matrix 119 8.3 0.000 0.000 6.004 6.025 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.003 6.025 ot_mini 108 10.5 0.001 0.001 5.800 5.837 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.344 5.363 qs_ot_get_derivative 108 11.5 0.001 0.001 4.490 4.518 dbcsr_mm_accdrv_process 12550 15.8 3.144 4.132 4.256 4.333 sum_up_and_integrate 119 10.3 0.038 0.042 3.698 3.703 integrate_v_rspace 119 11.3 0.003 0.003 3.661 3.666 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.585 3.591 calculate_rho_elec 119 8.7 0.060 0.061 3.584 3.591 init_scf_run 11 5.9 0.000 0.001 3.505 3.505 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.505 3.505 qs_ot_get_p 119 10.4 0.001 0.001 2.881 2.931 init_scf_loop 11 6.9 0.000 0.000 2.517 2.518 calculate_first_density_matrix 1 7.0 0.000 0.000 2.345 2.346 pw_transfer 1439 11.6 0.066 0.069 2.080 2.092 density_rs2pw 119 9.7 0.004 0.004 1.879 2.023 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.985 1.997 jit_kernel_multiply 10 15.7 1.073 1.955 1.073 1.955 make_m2s 4572 13.5 0.034 0.036 1.769 1.940 grid_integrate_task_list 119 12.3 1.851 1.935 1.851 1.935 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.925 1.928 mp_waitall_1 115863 16.7 1.403 1.891 1.403 1.891 make_images 4572 14.5 0.268 0.306 1.680 1.849 rs_pw_transfer 974 11.9 0.008 0.009 1.717 1.846 calculate_dm_sparse 119 9.5 0.000 0.000 1.777 1.798 prepare_preconditioner 11 7.9 0.000 0.000 1.775 1.780 make_preconditioner 11 8.9 0.000 0.000 1.775 1.780 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.722 1.723 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.699 1.700 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.664 1.689 fft_wrap_pw1pw2_140 487 13.2 0.366 0.376 1.620 1.634 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.576 1.591 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.532 1.539 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.417 1.425 potential_pw2rs 119 12.3 0.010 0.011 1.421 1.424 cp_fm_diag_elpa_base 50 14.0 1.390 1.405 1.416 1.424 grid_collocate_task_list 119 9.7 1.295 1.411 1.295 1.411 fft3d_ps 1201 14.6 0.560 0.571 1.317 1.327 ot_diis_step 108 11.5 0.012 0.013 1.295 1.296 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.234 1.234 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.195 1.201 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.166 1.187 apply_single 119 13.6 0.000 0.000 1.166 1.186 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.159 1.174 wfi_extrapolate 11 7.9 0.001 0.001 1.105 1.105 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.823 1.065 make_images_data 4572 15.5 0.039 0.042 0.823 1.033 acc_transpose_blocks 9144 15.5 0.039 0.040 0.990 0.999 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.876 0.931 mp_alltoall_d11v 2130 13.8 0.809 0.911 0.809 0.911 cp_fm_cholesky_invert 11 10.9 0.902 0.905 0.902 0.905 multiply_cannon_sync_h2d 9144 15.5 0.710 0.792 0.710 0.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.787 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.741 0.745 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.731 0.741 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.677 0.727 mp_allgather_i34 2286 14.5 0.241 0.670 0.241 0.670 mp_alltoall_z22v 1201 16.6 0.631 0.659 0.631 0.659 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.317 0.659 jit_kernel_transpose 5 15.6 0.625 0.628 0.625 0.628 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.659000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=564.181818, yerr=3.562894 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 766.152704E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 41.684 41.684 qs_mol_dyn_low 1 2.0 0.003 0.003 41.483 41.491 qs_forces 11 3.9 0.002 0.003 41.421 41.423 qs_energies 11 4.9 0.001 0.001 39.396 39.401 scf_env_do_scf 11 5.9 0.001 0.001 33.629 33.629 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.747 25.748 velocity_verlet 10 3.0 0.002 0.002 23.537 23.543 dbcsr_multiply_generic 2286 12.5 0.099 0.101 17.525 17.720 qs_scf_new_mos 108 7.5 0.001 0.001 15.962 16.067 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.961 16.067 ot_scf_mini 108 9.5 0.002 0.002 14.875 14.980 multiply_cannon 2286 13.5 0.302 0.309 13.513 14.497 multiply_cannon_loop 2286 14.5 0.346 0.352 12.264 13.238 ot_mini 108 10.5 0.001 0.001 8.872 8.997 multiply_cannon_multrec 9144 15.5 3.458 5.000 8.559 8.679 init_scf_loop 11 6.9 0.000 0.000 7.853 7.854 rebuild_ks_matrix 119 8.3 0.000 0.000 7.313 7.468 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.313 7.468 qs_ot_get_derivative 108 11.5 0.001 0.001 6.822 6.929 prepare_preconditioner 11 7.9 0.000 0.000 6.869 6.883 make_preconditioner 11 8.9 0.000 0.000 6.869 6.883 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.412 6.759 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.590 6.731 dbcsr_mm_accdrv_process 12550 15.8 4.151 5.666 4.977 6.385 cp_fm_upper_to_full 72 14.2 3.177 4.573 3.177 4.573 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.347 4.401 calculate_rho_elec 119 8.7 0.118 0.121 4.346 4.400 sum_up_and_integrate 119 10.3 0.065 0.066 4.015 4.028 integrate_v_rspace 119 11.3 0.004 0.004 3.950 3.965 init_scf_run 11 5.9 0.000 0.001 3.719 3.719 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.719 3.719 qs_ot_get_p 119 10.4 0.001 0.001 3.257 3.407 mp_waitall_1 94719 16.7 2.357 3.262 2.357 3.262 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.421 2.867 dbcsr_complete_redistribute 329 12.2 0.290 0.296 2.014 2.835 pw_transfer 1439 11.6 0.070 0.070 2.705 2.717 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.606 2.618 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.693 2.511 make_m2s 4572 13.5 0.038 0.038 2.346 2.508 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.228 2.447 apply_single 119 13.6 0.000 0.000 2.228 2.447 make_images 4572 14.5 0.350 0.381 2.224 2.385 mp_alltoall_i22 627 13.8 1.438 2.277 1.438 2.277 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.451 2.262 calculate_dm_sparse 119 9.5 0.000 0.000 2.203 2.257 calculate_first_density_matrix 1 7.0 0.000 0.000 2.181 2.239 fft_wrap_pw1pw2_140 487 13.2 0.618 0.622 2.189 2.204 density_rs2pw 119 9.7 0.004 0.004 2.188 2.202 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.270 2.135 grid_integrate_task_list 119 12.3 2.058 2.072 2.058 2.072 ot_diis_step 108 11.5 0.014 0.014 2.025 2.025 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.987 1.987 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.847 1.847 mp_sum_l 7287 12.8 1.123 1.790 1.123 1.790 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.770 1.772 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.689 1.742 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.711 1.711 fft3d_ps 1201 14.6 0.598 0.609 1.621 1.628 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.584 1.621 grid_collocate_task_list 119 9.7 1.507 1.516 1.507 1.516 rs_pw_transfer 974 11.9 0.009 0.009 1.475 1.494 cp_fm_cholesky_invert 11 10.9 1.459 1.463 1.459 1.463 potential_pw2rs 119 12.3 0.014 0.014 1.412 1.423 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.417 1.418 cp_fm_diag_elpa_base 50 14.0 1.269 1.322 1.415 1.416 wfi_extrapolate 11 7.9 0.001 0.001 1.413 1.413 hybrid_alltoall_any 4725 16.4 0.088 0.147 1.159 1.409 make_images_data 4572 15.5 0.042 0.046 1.114 1.329 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.271 1.324 mp_alltoall_d11v 2130 13.8 1.144 1.205 1.144 1.205 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.137 1.159 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.095 1.109 multiply_cannon_sync_h2d 9144 15.5 1.039 1.042 1.039 1.042 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.998 1.036 jit_kernel_multiply 6 15.5 0.798 1.015 0.798 1.015 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.934 0.948 qs_create_task_list 11 7.9 0.000 0.001 0.931 0.946 generate_qs_task_list 11 8.9 0.367 0.386 0.931 0.946 mp_alltoall_z22v 1201 16.6 0.886 0.911 0.886 0.911 acc_transpose_blocks 9144 15.5 0.040 0.040 0.893 0.900 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.684000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=722.636364, yerr=14.797252 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.071296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1739469. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.077 80.448 80.462 qs_mol_dyn_low 1 2.0 0.003 0.003 80.137 80.172 qs_forces 11 3.9 0.003 0.003 80.068 80.069 qs_energies 11 4.9 0.001 0.002 77.190 77.202 scf_env_do_scf 11 5.9 0.000 0.001 68.306 68.308 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 62.858 62.859 dbcsr_multiply_generic 2055 12.4 0.106 0.108 49.369 49.639 qs_scf_new_mos 99 7.5 0.000 0.001 45.384 45.565 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.384 45.564 ot_scf_mini 99 9.5 0.002 0.002 43.098 43.201 multiply_cannon 2055 13.4 0.182 0.187 41.697 42.955 multiply_cannon_loop 2055 14.4 1.521 1.554 40.719 42.054 velocity_verlet 10 3.0 0.001 0.002 41.712 41.712 ot_mini 99 10.5 0.001 0.001 25.215 25.335 qs_ot_get_derivative 99 11.5 0.001 0.001 18.505 18.634 multiply_cannon_multrec 49320 15.4 12.588 13.290 17.451 18.159 rebuild_ks_matrix 110 8.3 0.000 0.001 14.630 14.765 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.629 14.765 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.812 12.932 multiply_cannon_sync_h2d 49320 15.4 10.493 11.087 10.493 11.087 mp_waitall_1 220248 16.4 9.900 11.018 9.900 11.018 qs_ot_get_p 110 10.4 0.001 0.001 9.616 9.740 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.220 7.798 apply_single 110 13.6 0.000 0.001 7.220 7.797 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 5.922 7.528 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.748 7.296 sum_up_and_integrate 110 10.3 0.036 0.043 7.124 7.139 integrate_v_rspace 110 11.3 0.003 0.004 7.087 7.112 init_scf_run 11 5.9 0.000 0.002 6.844 6.844 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.844 6.844 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.684 6.832 calculate_rho_elec 110 8.6 0.021 0.026 6.684 6.832 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.595 6.629 ot_diis_step 99 11.5 0.005 0.005 6.550 6.550 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.791 5.791 init_scf_loop 11 6.9 0.000 0.000 5.419 5.419 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.248 5.331 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.210 5.235 cp_fm_diag_elpa_base 48 14.0 5.197 5.222 5.208 5.233 dbcsr_mm_accdrv_process 87628 16.1 1.882 1.974 4.736 5.051 rs_pw_transfer 902 11.9 0.012 0.013 3.740 4.304 mp_sum_l 6594 12.7 3.386 4.253 3.386 4.253 wfi_extrapolate 11 7.9 0.001 0.001 4.055 4.055 density_rs2pw 110 9.6 0.004 0.005 3.422 4.011 make_m2s 4110 13.4 0.060 0.065 3.835 3.947 make_images 4110 14.4 0.177 0.190 3.740 3.852 calculate_dm_sparse 110 9.5 0.001 0.001 3.708 3.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.585 3.590 multiply_cannon_metrocomm1 49320 15.4 0.062 0.066 2.117 3.407 grid_integrate_task_list 110 12.3 3.232 3.388 3.232 3.388 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.238 3.290 prepare_preconditioner 11 7.9 0.000 0.000 3.262 3.285 make_preconditioner 11 8.9 0.000 0.000 3.262 3.285 pw_transfer 1331 11.6 0.056 0.067 3.122 3.197 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.032 3.108 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.065 3.101 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.954 3.006 calculate_first_density_matrix 1 7.0 0.000 0.000 2.684 2.690 fft_wrap_pw1pw2_140 451 13.1 0.459 0.506 2.583 2.685 potential_pw2rs 110 12.3 0.006 0.006 2.651 2.672 jit_kernel_multiply 13 15.9 2.581 2.640 2.581 2.640 mp_waitany 14300 13.8 1.807 2.544 1.807 2.544 mp_alltoall_d11v 2046 13.8 2.032 2.403 2.032 2.403 grid_collocate_task_list 110 9.6 2.157 2.351 2.157 2.351 fft3d_ps 1111 14.6 0.783 0.873 2.218 2.265 acc_transpose_blocks 49320 15.4 0.205 0.215 2.078 2.155 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.949 1.963 make_images_data 4110 15.4 0.043 0.047 1.764 1.905 cp_fm_cholesky_invert 11 10.9 1.801 1.805 1.801 1.805 hybrid_alltoall_any 4261 16.3 0.083 0.489 1.523 1.783 mp_sum_d 3889 11.9 1.256 1.754 1.256 1.754 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.695 1.717 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.462000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.727273, yerr=3.164890 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 587.350016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2697764. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.036 69.139 69.139 qs_mol_dyn_low 1 2.0 0.003 0.003 68.919 68.928 qs_forces 11 3.9 0.003 0.003 68.853 68.854 qs_energies 11 4.9 0.001 0.002 65.464 65.467 scf_env_do_scf 11 5.9 0.000 0.001 56.953 56.957 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.414 49.415 dbcsr_multiply_generic 2055 12.4 0.116 0.121 37.565 37.742 velocity_verlet 10 3.0 0.001 0.002 36.225 36.226 qs_scf_new_mos 99 7.5 0.001 0.001 32.986 33.111 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.985 33.111 multiply_cannon 2055 13.4 0.221 0.250 31.035 32.144 ot_scf_mini 99 9.5 0.003 0.003 31.330 31.449 multiply_cannon_loop 2055 14.4 0.931 0.952 29.757 30.665 ot_mini 99 10.5 0.001 0.001 18.161 18.281 multiply_cannon_multrec 24660 15.4 7.617 9.558 13.847 15.600 rebuild_ks_matrix 110 8.3 0.000 0.000 13.836 13.956 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.836 13.956 qs_ot_get_derivative 99 11.5 0.001 0.001 12.304 12.422 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.144 12.250 mp_waitall_1 176588 16.5 7.618 10.003 7.618 10.003 multiply_cannon_sync_h2d 24660 15.4 7.026 8.157 7.026 8.157 multiply_cannon_metrocomm3 24660 15.4 0.068 0.073 5.160 7.832 init_scf_loop 11 6.9 0.000 0.000 7.503 7.503 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.563 7.315 apply_single 110 13.6 0.000 0.001 6.563 7.315 sum_up_and_integrate 110 10.3 0.053 0.059 6.689 6.701 qs_ot_get_p 110 10.4 0.001 0.001 6.547 6.683 integrate_v_rspace 110 11.3 0.002 0.003 6.636 6.650 dbcsr_mm_accdrv_process 52282 16.1 4.539 5.336 6.068 6.353 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.277 6.289 calculate_rho_elec 110 8.6 0.040 0.048 6.277 6.288 init_scf_run 11 5.9 0.000 0.001 6.135 6.135 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.134 6.135 ot_diis_step 99 11.5 0.010 0.010 5.801 5.802 prepare_preconditioner 11 7.9 0.000 0.000 5.487 5.508 make_preconditioner 11 8.9 0.000 0.000 5.487 5.508 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.613 5.348 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.069 5.223 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.671 4.691 make_m2s 4110 13.4 0.057 0.060 4.159 4.624 make_images 4110 14.4 0.403 0.447 4.050 4.510 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.237 4.237 density_rs2pw 110 9.6 0.004 0.005 3.343 3.854 pw_transfer 1331 11.6 0.067 0.073 3.668 3.809 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.560 3.704 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.656 3.669 cp_fm_diag_elpa_base 48 14.0 3.608 3.635 3.653 3.667 rs_pw_transfer 902 11.9 0.013 0.014 3.012 3.529 wfi_extrapolate 11 7.9 0.001 0.001 3.514 3.514 grid_integrate_task_list 110 12.3 3.154 3.347 3.154 3.347 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.291 3.292 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.168 3.231 fft_wrap_pw1pw2_140 451 13.1 0.524 0.540 3.034 3.181 calculate_dm_sparse 110 9.5 0.001 0.001 2.955 2.990 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.952 2.985 make_images_data 4110 15.4 0.047 0.051 2.337 2.802 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.050 2.719 fft3d_ps 1111 14.6 1.105 1.329 2.529 2.677 cp_fm_cholesky_invert 11 10.9 2.574 2.581 2.574 2.581 grid_collocate_task_list 110 9.6 2.101 2.539 2.101 2.539 calculate_first_density_matrix 1 7.0 0.000 0.000 2.521 2.524 potential_pw2rs 110 12.3 0.008 0.009 2.453 2.474 mp_sum_l 6594 12.7 1.742 2.344 1.742 2.344 mp_alltoall_d11v 2046 13.8 1.763 2.053 1.763 2.053 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.941 1.965 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.849 1.861 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.858 1.858 jit_kernel_multiply 9 16.2 1.176 1.820 1.176 1.820 mp_waitany 10164 13.8 1.233 1.747 1.233 1.747 multiply_cannon_metrocomm4 22605 15.4 0.078 0.081 0.787 1.695 mp_allgather_i34 2055 14.4 0.604 1.628 0.604 1.628 acc_transpose_blocks 24660 15.4 0.114 0.117 1.560 1.582 mp_irecv_dv 57340 16.2 0.659 1.573 0.659 1.573 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.533 1.543 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.493 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.217 0.968 1.472 dbcsr_complete_redistribute 325 12.2 0.242 0.314 1.133 1.402 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.139000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.727273, yerr=7.186995 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 663.085056E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 60.459 60.460 qs_mol_dyn_low 1 2.0 0.003 0.003 60.190 60.200 qs_forces 11 3.9 0.003 0.003 60.124 60.125 qs_energies 11 4.9 0.001 0.001 56.881 56.884 scf_env_do_scf 11 5.9 0.000 0.001 48.818 48.818 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.296 40.297 velocity_verlet 10 3.0 0.001 0.002 32.800 32.802 dbcsr_multiply_generic 2055 12.4 0.107 0.113 28.242 28.491 qs_scf_new_mos 99 7.5 0.001 0.001 24.951 25.053 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.950 25.052 ot_scf_mini 99 9.5 0.002 0.003 23.735 23.856 multiply_cannon 2055 13.4 0.214 0.225 22.033 23.229 multiply_cannon_loop 2055 14.4 0.622 0.636 20.816 21.944 ot_mini 99 10.5 0.001 0.001 13.427 13.545 rebuild_ks_matrix 110 8.3 0.000 0.000 12.531 12.660 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.530 12.659 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.017 11.133 multiply_cannon_multrec 16440 15.4 3.918 4.944 9.673 10.631 mp_waitall_1 139946 16.5 6.890 9.983 6.890 9.983 qs_ot_get_derivative 99 11.5 0.001 0.001 9.001 9.121 init_scf_loop 11 6.9 0.000 0.000 8.483 8.484 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.244 7.133 prepare_preconditioner 11 7.9 0.000 0.000 6.705 6.724 make_preconditioner 11 8.9 0.000 0.000 6.705 6.724 sum_up_and_integrate 110 10.3 0.061 0.062 6.672 6.688 integrate_v_rspace 110 11.3 0.003 0.003 6.611 6.628 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.027 6.390 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.192 6.202 calculate_rho_elec 110 8.6 0.059 0.060 6.191 6.201 dbcsr_mm_accdrv_process 34862 16.1 4.752 5.257 5.607 5.729 qs_ot_get_p 110 10.4 0.001 0.001 5.501 5.637 init_scf_run 11 5.9 0.000 0.001 5.598 5.598 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.598 5.598 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.920 5.364 apply_single 110 13.6 0.000 0.000 4.920 5.364 make_m2s 4110 13.4 0.050 0.051 4.164 4.547 density_rs2pw 110 9.6 0.005 0.005 3.231 4.472 multiply_cannon_sync_h2d 16440 15.4 3.660 4.449 3.660 4.449 make_images 4110 14.4 0.394 0.511 4.048 4.430 ot_diis_step 99 11.5 0.010 0.011 4.399 4.399 rs_pw_transfer 902 11.9 0.011 0.012 2.807 4.030 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.878 3.882 pw_transfer 1331 11.6 0.066 0.074 3.746 3.760 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.084 3.720 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.639 3.655 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.538 3.538 grid_integrate_task_list 110 12.3 3.185 3.401 3.185 3.401 fft_wrap_pw1pw2_140 451 13.1 0.638 0.644 3.126 3.146 wfi_extrapolate 11 7.9 0.001 0.001 3.009 3.009 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.989 2.999 cp_fm_diag_elpa_base 48 14.0 2.920 2.950 2.987 2.997 make_images_data 4110 15.4 0.043 0.047 2.387 2.908 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.129 2.840 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.798 2.799 cp_fm_cholesky_invert 11 10.9 2.626 2.633 2.626 2.633 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.474 2.526 calculate_dm_sparse 110 9.5 0.001 0.001 2.492 2.522 calculate_first_density_matrix 1 7.0 0.000 0.000 2.494 2.496 grid_collocate_task_list 110 9.6 2.127 2.495 2.127 2.495 mp_waitany 17072 13.8 1.200 2.471 1.200 2.471 fft3d_ps 1111 14.6 1.090 1.104 2.459 2.469 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.884 2.419 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.318 2.383 potential_pw2rs 110 12.3 0.011 0.012 2.365 2.383 mp_alltoall_d11v 2046 13.8 1.817 2.309 1.817 2.309 mp_irecv_dv 48980 15.7 0.814 2.296 0.814 2.296 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.188 0.923 2.143 mp_sum_l 6594 12.7 1.428 2.013 1.428 2.013 qs_energies_init_hamiltonians 11 5.9 0.018 0.031 2.004 2.009 dbcsr_complete_redistribute 325 12.2 0.325 0.376 1.478 1.908 cp_fm_upper_to_full 70 14.2 1.371 1.763 1.371 1.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.708 1.726 cp_fm_cholesky_decompose 22 10.9 1.563 1.591 1.563 1.591 mp_allgather_i34 2055 14.4 0.533 1.563 0.533 1.563 jit_kernel_multiply 8 16.7 0.467 1.489 0.467 1.489 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.481 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.462 1.474 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.983 1.417 rs_gather_matrices 110 12.3 0.234 0.264 0.982 1.412 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.243 1.252 acc_transpose_blocks 16440 15.4 0.075 0.078 1.233 1.247 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.460000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.181818, yerr=8.747136 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 733.908992E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.136 65.769 65.775 qs_mol_dyn_low 1 2.0 0.003 0.004 65.139 65.148 qs_forces 11 3.9 0.003 0.003 65.075 65.076 qs_energies 11 4.9 0.011 0.035 61.606 61.610 scf_env_do_scf 11 5.9 0.001 0.002 53.025 53.032 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.386 41.386 velocity_verlet 10 3.0 0.002 0.002 36.977 36.979 dbcsr_multiply_generic 2055 12.4 0.114 0.118 29.390 29.614 qs_scf_new_mos 99 7.5 0.001 0.001 26.205 26.315 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.205 26.315 ot_scf_mini 99 9.5 0.003 0.004 24.591 24.702 multiply_cannon 2055 13.4 0.244 0.258 22.412 23.772 multiply_cannon_loop 2055 14.4 0.896 0.916 20.994 21.541 ot_mini 99 10.5 0.001 0.001 13.913 14.049 multiply_cannon_multrec 24660 15.4 4.227 6.732 12.637 13.775 rebuild_ks_matrix 110 8.3 0.000 0.000 12.323 12.452 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.028 12.323 12.452 init_scf_loop 11 6.9 0.014 0.039 11.597 11.602 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.876 11.001 qs_ot_get_derivative 99 11.5 0.001 0.001 9.757 9.876 prepare_preconditioner 11 7.9 0.000 0.000 9.773 9.790 make_preconditioner 11 8.9 0.000 0.001 9.773 9.790 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.021 9.465 dbcsr_mm_accdrv_process 52304 16.0 7.138 8.629 8.262 9.176 sum_up_and_integrate 110 10.3 0.067 0.070 6.556 6.570 integrate_v_rspace 110 11.3 0.003 0.003 6.489 6.504 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.208 6.217 calculate_rho_elec 110 8.6 0.078 0.082 6.207 6.217 mp_waitall_1 121746 16.5 4.282 6.173 4.282 6.173 qs_ot_get_p 110 10.4 0.001 0.001 5.655 5.801 make_m2s 4110 13.4 0.059 0.061 5.411 5.782 init_scf_run 11 5.9 0.000 0.001 5.714 5.714 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.713 5.714 make_images 4110 14.4 0.580 0.705 5.271 5.639 cp_fm_upper_to_full 70 14.2 3.325 4.816 3.325 4.816 ot_diis_step 99 11.5 0.011 0.011 4.119 4.119 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.006 4.094 apply_single 110 13.6 0.000 0.000 4.006 4.094 qs_ot_p2m_diag 48 11.0 0.055 0.065 3.899 3.913 pw_transfer 1331 11.6 0.066 0.076 3.777 3.810 dbcsr_complete_redistribute 325 12.2 0.438 0.506 2.643 3.772 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.670 3.707 density_rs2pw 110 9.6 0.004 0.005 3.066 3.581 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.425 3.425 grid_integrate_task_list 110 12.3 3.276 3.413 3.276 3.413 multiply_cannon_sync_h2d 24660 15.4 3.161 3.331 3.161 3.331 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.239 3.290 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.110 3.237 fft_wrap_pw1pw2_140 451 13.1 0.670 0.694 3.147 3.187 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.295 3.160 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.424 3.152 make_images_data 4110 15.4 0.046 0.050 2.766 3.140 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.994 3.062 wfi_extrapolate 11 7.9 0.001 0.002 2.995 2.995 calculate_dm_sparse 110 9.5 0.001 0.001 2.936 2.965 rs_pw_transfer 902 11.9 0.010 0.011 2.423 2.929 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.891 2.900 cp_fm_diag_elpa_base 48 14.0 2.738 2.798 2.887 2.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.863 2.866 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.742 2.838 mp_alltoall_i22 605 13.7 1.645 2.798 1.645 2.798 cp_fm_cholesky_invert 11 10.9 2.657 2.666 2.657 2.666 calculate_first_density_matrix 1 7.0 0.001 0.003 2.613 2.615 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.485 2.539 grid_collocate_task_list 110 9.6 2.225 2.471 2.225 2.471 fft3d_ps 1111 14.6 1.087 1.114 2.429 2.445 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.300 2.301 potential_pw2rs 110 12.3 0.013 0.014 2.179 2.186 mp_alltoall_d11v 2046 13.8 1.760 1.954 1.760 1.954 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.709 1.722 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.684 1.717 build_core_hamiltonian_matrix_ 11 4.9 0.005 0.014 1.620 1.711 cp_fm_cholesky_decompose 22 10.9 1.629 1.667 1.629 1.667 mp_allgather_i34 2055 14.4 0.515 1.627 0.515 1.627 mp_waitany 13376 13.8 1.079 1.578 1.079 1.578 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.559 1.574 acc_transpose_blocks 24660 15.4 0.107 0.109 1.536 1.568 mp_sum_l 6594 12.7 0.920 1.511 0.920 1.511 jit_kernel_multiply 8 16.0 0.791 1.478 0.791 1.478 multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.866 1.457 mp_irecv_dv 62702 16.1 0.765 1.374 0.765 1.374 rs_pw_transfer_RS2PW_140 121 11.5 0.170 0.179 0.837 1.350 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.223 1.340 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.775000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.727273, yerr=11.346533 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 839.184384E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 56.277 56.278 qs_mol_dyn_low 1 2.0 0.003 0.003 55.964 55.986 qs_forces 11 3.9 0.003 0.003 55.859 55.860 qs_energies 11 4.9 0.001 0.001 52.140 52.144 scf_env_do_scf 11 5.9 0.000 0.001 43.329 43.330 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.642 35.643 velocity_verlet 10 3.0 0.043 0.046 31.314 31.317 dbcsr_multiply_generic 2055 12.4 0.104 0.108 23.045 23.183 qs_scf_new_mos 99 7.5 0.001 0.001 20.438 20.480 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.438 20.480 ot_scf_mini 99 9.5 0.002 0.002 19.206 19.234 multiply_cannon 2055 13.4 0.247 0.258 17.477 18.927 multiply_cannon_loop 2055 14.4 0.324 0.337 16.116 16.449 rebuild_ks_matrix 110 8.3 0.000 0.000 12.017 12.042 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.016 12.042 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.654 10.679 ot_mini 99 10.5 0.001 0.001 10.362 10.389 multiply_cannon_multrec 8220 15.4 3.245 4.431 7.686 8.665 init_scf_loop 11 6.9 0.000 0.000 7.641 7.642 mp_waitall_1 103326 16.6 5.972 7.510 5.972 7.510 sum_up_and_integrate 110 10.3 0.080 0.082 6.595 6.608 qs_ot_get_derivative 99 11.5 0.001 0.001 6.575 6.608 integrate_v_rspace 110 11.3 0.003 0.003 6.515 6.529 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.403 6.416 calculate_rho_elec 110 8.6 0.115 0.116 6.402 6.416 prepare_preconditioner 11 7.9 0.000 0.000 5.964 5.968 make_preconditioner 11 8.9 0.000 0.000 5.964 5.968 init_scf_run 11 5.9 0.000 0.001 5.628 5.628 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.628 5.628 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.549 5.621 dbcsr_mm_accdrv_process 17442 15.9 2.911 3.931 4.311 5.265 qs_ot_get_p 110 10.4 0.001 0.001 4.921 4.950 make_m2s 4110 13.4 0.039 0.040 4.332 4.610 make_images 4110 14.4 0.638 0.696 4.202 4.480 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.922 4.372 pw_transfer 1331 11.6 0.067 0.073 3.972 3.989 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.864 3.886 ot_diis_step 99 11.5 0.012 0.012 3.762 3.762 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.669 3.685 apply_single 110 13.6 0.000 0.000 3.669 3.685 grid_integrate_task_list 110 12.3 3.361 3.583 3.361 3.583 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.545 3.549 density_rs2pw 110 9.6 0.004 0.004 3.073 3.452 fft_wrap_pw1pw2_140 451 13.1 0.834 0.847 3.336 3.371 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.238 3.239 multiply_cannon_sync_h2d 8220 15.4 2.916 3.061 2.916 3.061 make_images_data 4110 15.4 0.038 0.043 2.460 2.906 cp_fm_cholesky_invert 11 10.9 2.862 2.866 2.862 2.866 hybrid_alltoall_any 4261 16.3 0.201 0.871 2.431 2.865 wfi_extrapolate 11 7.9 0.001 0.001 2.780 2.780 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.744 2.746 calculate_first_density_matrix 1 7.0 0.000 0.000 2.743 2.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.688 2.690 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.660 2.669 cp_fm_diag_elpa_base 48 14.0 2.602 2.625 2.658 2.666 rs_pw_transfer 902 11.9 0.010 0.010 2.234 2.646 calculate_dm_sparse 110 9.5 0.001 0.001 2.531 2.577 grid_collocate_task_list 110 9.6 2.317 2.574 2.317 2.574 fft3d_ps 1111 14.6 1.136 1.172 2.408 2.425 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.379 2.385 potential_pw2rs 110 12.3 0.015 0.016 2.101 2.106 mp_alltoall_d11v 2046 13.8 1.745 2.029 1.745 2.029 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.789 1.994 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.943 1.957 jit_kernel_multiply 10 15.8 1.090 1.956 1.090 1.956 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.792 1.809 cp_fm_cholesky_decompose 22 10.9 1.686 1.703 1.686 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.692 1.695 mp_allgather_i34 2055 14.4 0.541 1.665 0.541 1.665 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.508 1.630 dbcsr_complete_redistribute 325 12.2 0.561 0.591 1.431 1.525 mp_waitany 9240 13.8 1.078 1.516 1.078 1.516 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.503 1.513 qs_create_task_list 11 7.9 0.000 0.001 1.216 1.324 generate_qs_task_list 11 8.9 0.374 0.441 1.215 1.323 rs_gather_matrices 110 12.3 0.328 0.370 0.963 1.233 rs_pw_transfer_RS2PW_140 121 11.5 0.165 0.174 0.810 1.222 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.177 1.193 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.740 1.146 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.480 1.131 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.278000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=789.454545, yerr=14.157322 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/14/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 1.612391E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1464624 0.0% 0.0% 100.0% average stack size 0.0 0.0 672.0 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 1.322181E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.037 87.259 87.260 qs_mol_dyn_low 1 2.0 0.003 0.003 86.917 86.931 qs_forces 11 3.9 0.003 0.003 86.850 86.851 qs_energies 11 4.9 0.001 0.001 82.625 82.627 scf_env_do_scf 11 5.9 0.000 0.001 72.527 72.528 velocity_verlet 10 3.0 0.002 0.002 55.893 55.899 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 44.060 44.062 dbcsr_multiply_generic 2055 12.4 0.118 0.123 28.379 28.407 init_scf_loop 11 6.9 0.000 0.000 28.395 28.397 prepare_preconditioner 11 7.9 0.000 0.000 26.375 26.382 make_preconditioner 11 8.9 0.000 0.000 26.375 26.381 qs_scf_new_mos 99 7.5 0.001 0.001 25.890 25.916 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.889 25.915 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.531 25.854 ot_scf_mini 99 9.5 0.002 0.002 24.141 24.163 multiply_cannon 2055 13.4 0.343 0.361 21.335 22.147 multiply_cannon_loop 2055 14.4 0.343 0.346 19.553 19.991 cp_fm_upper_to_full 70 14.2 12.778 18.341 12.778 18.341 rebuild_ks_matrix 110 8.3 0.001 0.001 14.079 14.107 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.079 14.106 ot_mini 99 10.5 0.001 0.001 13.437 13.454 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.726 12.751 dbcsr_complete_redistribute 325 12.2 1.021 1.053 7.417 10.630 multiply_cannon_multrec 8220 15.4 4.376 4.563 9.576 9.674 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.389 9.596 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.828 8.994 qs_ot_get_derivative 99 11.5 0.001 0.001 8.863 8.888 mp_alltoall_i22 605 13.7 5.447 8.667 5.447 8.667 mp_waitall_1 84994 16.7 7.490 8.212 7.490 8.212 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.686 7.726 calculate_rho_elec 110 8.6 0.227 0.227 7.685 7.726 sum_up_and_integrate 110 10.3 0.150 0.152 7.287 7.301 integrate_v_rspace 110 11.3 0.004 0.004 7.137 7.152 make_m2s 4110 13.4 0.043 0.044 5.351 5.850 init_scf_run 11 5.9 0.000 0.001 5.819 5.819 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.819 5.819 make_images 4110 14.4 0.878 0.917 5.163 5.663 qs_ot_get_p 110 10.4 0.001 0.001 5.517 5.532 dbcsr_mm_accdrv_process 11614 15.7 3.360 3.673 5.060 5.313 cp_fm_cholesky_invert 11 10.9 5.255 5.259 5.255 5.259 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.696 5.138 apply_single 110 13.6 0.000 0.000 4.696 5.138 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.623 5.101 pw_transfer 1331 11.6 0.076 0.076 5.002 5.011 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.884 4.893 ot_diis_step 99 11.5 0.015 0.016 4.551 4.552 fft_wrap_pw1pw2_140 451 13.1 1.334 1.340 4.261 4.274 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.010 4.018 multiply_cannon_sync_h2d 8220 15.4 3.945 3.949 3.945 3.949 hybrid_alltoall_any 4261 16.3 0.256 0.553 2.967 3.751 density_rs2pw 110 9.6 0.004 0.004 3.693 3.738 grid_integrate_task_list 110 12.3 3.670 3.721 3.670 3.721 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.676 3.677 make_images_data 4110 15.4 0.041 0.044 2.979 3.617 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.576 3.576 wfi_extrapolate 11 7.9 0.001 0.001 3.327 3.327 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.823 3.277 calculate_dm_sparse 110 9.5 0.001 0.001 3.126 3.144 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.983 2.983 cp_fm_diag_elpa_base 48 14.0 2.438 2.635 2.981 2.981 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.868 2.872 fft3d_ps 1111 14.6 1.302 1.320 2.817 2.833 grid_collocate_task_list 110 9.6 2.667 2.694 2.667 2.694 potential_pw2rs 110 12.3 0.021 0.022 2.392 2.398 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.378 2.393 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.365 2.379 calculate_first_density_matrix 1 7.0 0.000 0.000 2.371 2.372 rs_pw_transfer 902 11.9 0.011 0.011 2.249 2.268 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.175 2.239 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.122 2.213 mp_alltoall_d11v 2046 13.8 1.917 2.024 1.917 2.024 cp_fm_cholesky_decompose 22 10.9 1.981 2.005 1.981 2.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.951 1.954 qs_create_task_list 11 7.9 0.001 0.001 1.880 1.929 generate_qs_task_list 11 8.9 0.730 0.782 1.880 1.929 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.752 1.776 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.260000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1209.363636, yerr=37.051003 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.870016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 57647. MP_Allreduce 11104 795. MP_Sync 87 MP_Alltoall 2226 2521438. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.040 207.394 207.395 qs_mol_dyn_low 1 2.0 0.003 0.003 206.843 206.857 qs_forces 11 3.9 0.005 0.005 206.757 206.759 qs_energies 11 4.9 0.001 0.002 201.089 201.111 scf_env_do_scf 11 5.9 0.001 0.001 184.600 184.604 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 163.988 163.990 dbcsr_multiply_generic 2507 12.6 0.175 0.180 124.175 124.945 qs_scf_new_mos 117 7.6 0.001 0.001 123.720 124.000 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.720 123.999 velocity_verlet 10 3.0 0.001 0.002 123.825 123.826 ot_scf_mini 117 9.6 0.003 0.003 117.092 117.329 multiply_cannon 2507 13.6 0.238 0.249 100.919 102.890 multiply_cannon_loop 2507 14.6 2.098 2.159 98.779 100.709 ot_mini 117 10.6 0.001 0.001 65.342 65.607 multiply_cannon_multrec 60168 15.6 33.401 35.191 41.621 43.753 qs_ot_get_derivative 117 11.6 0.001 0.001 40.492 40.726 rebuild_ks_matrix 128 8.3 0.001 0.001 33.871 34.164 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.871 34.164 mp_waitall_1 267128 16.5 28.152 31.609 28.152 31.609 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.382 30.650 qs_ot_get_p 128 10.4 0.001 0.001 29.690 30.105 multiply_cannon_sync_h2d 60168 15.6 27.519 29.457 27.519 29.457 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.422 25.121 apply_single 128 13.6 0.001 0.001 24.422 25.121 ot_diis_step 117 11.6 0.007 0.008 24.608 24.609 qs_ot_p2m_diag 83 11.4 0.079 0.097 23.166 23.224 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.590 20.590 init_scf_loop 11 6.9 0.000 0.001 20.536 20.539 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.068 19.235 multiply_cannon_metrocomm3 60168 15.6 0.114 0.119 15.821 18.390 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.643 17.665 cp_fm_diag_elpa_base 83 14.4 17.575 17.611 17.639 17.661 prepare_preconditioner 11 7.9 0.000 0.000 15.845 15.883 make_preconditioner 11 8.9 0.000 0.000 15.845 15.883 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.088 15.273 sum_up_and_integrate 128 10.3 0.089 0.109 14.249 14.262 make_m2s 5014 13.6 0.107 0.114 13.843 14.179 integrate_v_rspace 128 11.3 0.004 0.005 14.160 14.175 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.922 14.064 calculate_rho_elec 128 8.7 0.046 0.065 13.921 14.063 make_images 5014 14.6 0.403 0.423 13.662 14.012 init_scf_run 11 5.9 0.000 0.002 12.350 12.350 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.349 12.350 density_rs2pw 128 9.7 0.006 0.007 7.154 10.431 mp_sum_l 7950 12.9 8.150 9.333 8.150 9.333 rs_pw_transfer 1046 11.9 0.017 0.018 5.810 9.094 cp_fm_cholesky_invert 11 10.9 9.058 9.066 9.058 9.066 wfi_extrapolate 11 7.9 0.001 0.001 9.064 9.064 calculate_dm_sparse 128 9.5 0.001 0.001 8.468 8.557 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.138 8.278 dbcsr_mm_accdrv_process 124484 16.2 3.161 3.278 7.788 8.264 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.956 8.085 pw_transfer 1547 11.6 0.075 0.092 7.793 7.968 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.590 7.769 make_images_data 5014 15.6 0.066 0.072 6.805 7.682 multiply_cannon_metrocomm1 60168 15.6 0.090 0.093 5.791 7.638 grid_integrate_task_list 128 12.3 7.060 7.517 7.060 7.517 hybrid_alltoall_any 5200 16.5 0.293 2.272 5.965 7.281 fft_wrap_pw1pw2_140 523 13.2 1.282 1.322 6.642 6.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.669 6.681 mp_waitany 16020 13.9 2.726 5.990 2.726 5.990 grid_collocate_task_list 128 9.7 4.680 5.913 4.680 5.913 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.801 5.896 fft3d_ps 1291 14.7 2.137 2.790 5.345 5.663 mp_alltoall_d11v 2415 14.1 4.239 5.544 4.239 5.544 rs_pw_transfer_RS2PW_140 139 11.5 0.282 0.304 2.149 5.438 potential_pw2rs 128 12.3 0.009 0.011 4.614 4.641 cp_fm_cholesky_decompose 22 10.9 4.593 4.608 4.593 4.608 mp_sum_d 4474 12.1 3.457 4.186 3.457 4.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.395000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.090909, yerr=6.473085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 835.506176E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57958. MP_Allreduce 11128 958. MP_Sync 87 MP_Alltoall 1969 4734338. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.186 190.821 190.822 qs_mol_dyn_low 1 2.0 0.003 0.003 190.247 190.261 qs_forces 11 3.9 0.004 0.005 190.154 190.155 qs_energies 11 4.9 0.006 0.044 183.221 183.252 scf_env_do_scf 11 5.9 0.001 0.001 166.647 166.657 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.984 133.987 velocity_verlet 10 3.0 0.004 0.019 119.756 119.758 dbcsr_multiply_generic 2507 12.6 0.188 0.195 97.329 98.436 qs_scf_new_mos 117 7.6 0.001 0.001 93.680 94.109 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.680 94.108 ot_scf_mini 117 9.6 0.004 0.005 88.886 89.343 multiply_cannon 2507 13.6 0.477 0.530 77.385 81.370 multiply_cannon_loop 2507 14.6 1.253 1.289 74.070 76.636 ot_mini 117 10.6 0.001 0.001 49.641 50.076 mp_waitall_1 214728 16.6 24.438 38.863 24.438 38.863 multiply_cannon_multrec 30084 15.6 21.996 27.189 31.609 37.035 rebuild_ks_matrix 128 8.3 0.001 0.001 33.519 33.980 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.519 33.980 init_scf_loop 11 6.9 0.001 0.006 32.574 32.576 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.109 30.548 multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 15.686 28.450 prepare_preconditioner 11 7.9 0.000 0.000 28.133 28.207 make_preconditioner 11 8.9 0.000 0.001 28.133 28.207 qs_ot_get_derivative 117 11.6 0.001 0.002 27.679 28.149 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.822 27.334 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.015 23.190 apply_single 128 13.6 0.001 0.001 22.015 23.190 ot_diis_step 117 11.6 0.014 0.015 21.792 21.794 multiply_cannon_sync_h2d 30084 15.6 19.241 21.790 19.241 21.790 qs_ot_get_p 128 10.4 0.001 0.002 20.984 21.591 cp_fm_cholesky_invert 11 10.9 16.402 16.415 16.402 16.415 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.169 16.202 make_m2s 5014 13.6 0.092 0.098 14.296 15.940 make_images 5014 14.6 1.171 1.372 14.084 15.725 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.035 15.035 sum_up_and_integrate 128 10.3 0.116 0.133 14.773 14.802 integrate_v_rspace 128 11.3 0.004 0.004 14.656 14.688 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.216 14.253 calculate_rho_elec 128 8.7 0.089 0.106 14.215 14.252 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.895 11.926 cp_fm_diag_elpa_base 83 14.4 11.637 11.721 11.888 11.915 init_scf_run 11 5.9 0.000 0.003 11.660 11.661 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.660 11.661 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.885 11.218 multiply_cannon_metrocomm4 27577 15.6 0.104 0.120 3.768 10.710 make_images_data 5014 15.6 0.065 0.074 8.701 10.616 mp_irecv_dv 69486 16.3 3.565 10.315 3.565 10.315 density_rs2pw 128 9.7 0.007 0.008 7.490 10.097 hybrid_alltoall_any 5200 16.5 0.342 1.498 7.446 10.062 dbcsr_mm_accdrv_process 62242 16.2 4.569 5.508 9.066 9.670 pw_transfer 1547 11.6 0.087 0.096 8.809 8.871 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.583 8.647 wfi_extrapolate 11 7.9 0.001 0.001 8.412 8.412 rs_pw_transfer 1046 11.9 0.015 0.018 5.788 8.410 fft_wrap_pw1pw2_140 523 13.2 1.336 1.363 7.581 7.662 grid_integrate_task_list 128 12.3 7.195 7.562 7.195 7.562 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.165 6.910 cp_fm_cholesky_decompose 22 10.9 6.815 6.898 6.815 6.898 calculate_dm_sparse 128 9.5 0.001 0.001 6.449 6.611 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.145 6.154 grid_collocate_task_list 128 9.7 4.786 5.972 4.786 5.972 fft3d_ps 1291 14.7 2.809 2.985 5.888 5.935 mp_sum_l 7950 12.9 3.898 5.653 3.898 5.653 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.298 5.482 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.304 5.366 mp_waitany 11748 13.9 2.549 5.192 2.549 5.192 potential_pw2rs 128 12.3 0.016 0.019 4.955 4.974 mp_allgather_i34 2507 14.6 1.871 4.936 1.871 4.936 mp_alltoall_d11v 2415 14.1 4.181 4.770 4.181 4.770 rs_pw_transfer_RS2PW_140 139 11.5 0.364 0.394 2.149 4.746 mp_sum_d 4479 12.1 2.716 4.124 2.716 4.124 dbcsr_complete_redistribute 395 12.7 0.783 0.883 3.156 3.994 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.801 3.834 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.822000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=794.545455, yerr=1.558766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 941.494272E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 175.549 175.550 qs_mol_dyn_low 1 2.0 0.003 0.003 175.135 175.148 qs_forces 11 3.9 0.004 0.004 175.032 175.035 qs_energies 11 4.9 0.001 0.002 168.372 168.380 scf_env_do_scf 11 5.9 0.001 0.001 152.894 152.895 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.116 118.117 velocity_verlet 10 3.0 0.001 0.002 112.730 112.732 dbcsr_multiply_generic 2507 12.6 0.179 0.183 81.103 82.273 qs_scf_new_mos 117 7.6 0.001 0.001 79.852 80.269 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.851 80.268 ot_scf_mini 117 9.6 0.003 0.004 75.718 76.161 multiply_cannon 2507 13.6 0.503 0.527 61.395 65.193 multiply_cannon_loop 2507 14.6 0.863 0.897 58.405 61.049 ot_mini 117 10.6 0.001 0.001 42.374 42.837 mp_waitall_1 170520 16.6 25.007 34.751 25.007 34.751 init_scf_loop 11 6.9 0.000 0.000 34.677 34.678 rebuild_ks_matrix 128 8.3 0.001 0.001 30.743 31.292 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.742 31.291 prepare_preconditioner 11 7.9 0.000 0.000 30.652 30.709 make_preconditioner 11 8.9 0.000 0.000 30.652 30.709 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.313 29.689 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.654 28.163 multiply_cannon_multrec 20056 15.6 13.424 17.100 22.076 25.676 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 15.293 24.603 qs_ot_get_derivative 117 11.6 0.002 0.002 22.520 22.976 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.977 20.977 apply_single 128 13.6 0.001 0.001 19.977 20.977 ot_diis_step 117 11.6 0.018 0.018 19.754 19.754 qs_ot_get_p 128 10.4 0.001 0.001 18.817 19.335 multiply_cannon_sync_h2d 20056 15.6 14.103 16.046 14.103 16.046 make_m2s 5014 13.6 0.081 0.087 14.772 15.573 make_images 5014 14.6 1.176 1.264 14.539 15.333 sum_up_and_integrate 128 10.3 0.132 0.145 14.677 14.709 qs_ot_p2m_diag 83 11.4 0.266 0.272 14.645 14.652 integrate_v_rspace 128 11.3 0.004 0.005 14.545 14.574 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.417 14.457 calculate_rho_elec 128 8.7 0.132 0.148 14.417 14.456 cp_fm_cholesky_invert 11 10.9 14.313 14.322 14.313 14.322 cp_dbcsr_syevd 83 12.4 0.006 0.006 13.633 13.634 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.463 10.484 cp_fm_diag_elpa_base 83 14.4 10.047 10.200 10.459 10.480 init_scf_run 11 5.9 0.000 0.001 10.432 10.432 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.432 10.432 make_images_data 5014 15.6 0.059 0.067 9.135 10.217 hybrid_alltoall_any 5200 16.5 0.437 1.991 7.932 9.800 multiply_cannon_metrocomm4 17549 15.6 0.062 0.074 3.483 9.384 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.828 9.154 mp_irecv_dv 50230 16.2 3.360 9.135 3.360 9.135 density_rs2pw 128 9.7 0.007 0.007 7.201 9.119 pw_transfer 1547 11.6 0.087 0.105 8.866 8.963 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.640 8.739 dbcsr_mm_accdrv_process 41502 16.2 4.906 5.246 8.104 8.243 fft_wrap_pw1pw2_140 523 13.2 1.415 1.439 7.667 7.777 grid_integrate_task_list 128 12.3 7.276 7.776 7.276 7.776 wfi_extrapolate 11 7.9 0.001 0.001 7.446 7.447 cp_fm_cholesky_decompose 22 10.9 7.238 7.277 7.238 7.277 cp_fm_upper_to_full 105 14.8 5.717 7.228 5.717 7.228 rs_pw_transfer 1046 11.9 0.014 0.015 5.233 7.185 dbcsr_complete_redistribute 395 12.7 1.179 1.214 4.543 6.293 grid_collocate_task_list 128 9.7 4.975 5.916 4.975 5.916 fft3d_ps 1291 14.7 2.737 2.956 5.758 5.824 calculate_dm_sparse 128 9.5 0.001 0.001 5.718 5.808 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.423 5.427 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.506 5.161 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.376 5.125 mp_alltoall_d11v 2415 14.1 4.348 5.043 4.348 5.043 potential_pw2rs 128 12.3 0.021 0.024 4.758 4.779 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.501 4.642 mp_sum_l 7950 12.9 3.108 4.435 3.108 4.435 mp_waitany 11748 13.9 2.372 4.401 2.372 4.401 mp_allgather_i34 2507 14.6 1.496 4.396 1.496 4.396 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.025 4.049 transfer_fm_to_dbcsr 11 9.9 0.019 0.030 2.320 4.045 rs_pw_transfer_RS2PW_140 139 11.5 0.338 0.361 1.939 3.872 mp_alltoall_i22 716 14.1 1.925 3.817 1.925 3.817 qs_energies_init_hamiltonians 11 5.9 0.005 0.017 3.800 3.801 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.589 3.630 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.550000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=893.272727, yerr=9.086362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.137697E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509632. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.053 190.087 190.088 qs_mol_dyn_low 1 2.0 0.003 0.003 189.698 189.714 qs_forces 11 3.9 0.004 0.004 189.593 189.599 qs_energies 11 4.9 0.001 0.002 182.342 182.350 scf_env_do_scf 11 5.9 0.001 0.001 165.382 165.389 velocity_verlet 10 3.0 0.002 0.002 125.884 125.887 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 119.278 119.279 qs_scf_new_mos 118 7.6 0.001 0.001 81.147 81.486 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.147 81.485 dbcsr_multiply_generic 2529 12.6 0.189 0.196 80.090 80.702 ot_scf_mini 118 9.6 0.003 0.004 76.529 76.809 multiply_cannon 2529 13.6 0.567 0.604 55.172 57.790 multiply_cannon_loop 2529 14.6 1.208 1.239 51.366 52.647 init_scf_loop 11 6.9 0.000 0.000 45.981 45.982 ot_mini 118 10.6 0.001 0.001 42.819 43.100 prepare_preconditioner 11 7.9 0.000 0.000 41.890 41.924 make_preconditioner 11 8.9 0.000 0.000 41.890 41.924 make_full_inverse_cholesky 11 9.9 0.012 0.022 35.579 40.511 multiply_cannon_multrec 30348 15.6 14.319 19.298 26.330 31.090 rebuild_ks_matrix 129 8.3 0.001 0.001 30.235 30.443 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 30.234 30.442 mp_waitall_1 149172 16.7 17.409 27.506 17.409 27.506 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.237 27.439 qs_ot_get_derivative 118 11.6 0.002 0.002 22.832 23.107 make_m2s 5058 13.6 0.097 0.100 20.570 21.746 make_images 5058 14.6 1.976 2.308 20.262 21.439 qs_ot_get_p 129 10.4 0.001 0.001 19.809 20.148 ot_diis_step 118 11.6 0.018 0.018 19.855 19.857 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.344 19.817 apply_single 129 13.6 0.001 0.001 19.344 19.817 cp_fm_upper_to_full 106 14.8 11.391 16.728 11.391 16.728 cp_fm_cholesky_invert 11 10.9 15.974 15.983 15.974 15.983 qs_ot_p2m_diag 84 11.4 0.347 0.395 15.720 15.773 multiply_cannon_metrocomm3 30348 15.6 0.048 0.050 6.496 15.190 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.917 14.950 calculate_rho_elec 129 8.7 0.177 0.194 14.916 14.950 sum_up_and_integrate 129 10.3 0.141 0.153 14.863 14.893 integrate_v_rspace 129 11.3 0.004 0.004 14.722 14.757 cp_dbcsr_syevd 84 12.4 0.005 0.006 14.423 14.424 make_images_data 5058 15.6 0.063 0.067 11.090 12.971 dbcsr_complete_redistribute 397 12.7 1.514 1.628 8.908 12.642 multiply_cannon_sync_h2d 30348 15.6 11.849 12.636 11.849 12.636 dbcsr_mm_accdrv_process 62780 16.2 7.442 8.422 11.579 12.142 hybrid_alltoall_any 5245 16.5 0.533 2.236 9.893 11.809 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.273 11.285 cp_fm_diag_elpa_base 84 14.4 10.301 10.627 11.265 11.276 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.521 11.270 init_scf_run 11 5.9 0.000 0.001 11.051 11.052 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.051 11.052 transfer_fm_to_dbcsr 11 9.9 0.001 0.010 6.288 9.978 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.554 9.770 pw_transfer 1559 11.6 0.088 0.103 9.224 9.298 mp_alltoall_i22 720 14.1 5.505 9.247 5.505 9.247 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.995 9.073 density_rs2pw 129 9.7 0.006 0.007 7.084 8.501 fft_wrap_pw1pw2_140 527 13.2 1.576 1.628 7.989 8.066 grid_integrate_task_list 129 12.3 7.588 8.046 7.588 8.046 wfi_extrapolate 11 7.9 0.001 0.001 7.767 7.768 cp_fm_cholesky_decompose 22 10.9 7.498 7.594 7.498 7.594 multiply_cannon_metrocomm4 25290 15.6 0.081 0.093 2.739 7.311 mp_irecv_dv 76751 16.2 2.589 7.034 2.589 7.034 calculate_dm_sparse 129 9.5 0.001 0.001 6.291 6.360 rs_pw_transfer 1054 12.0 0.014 0.015 4.769 6.266 mp_alltoall_d11v 2429 14.1 5.096 6.102 5.096 6.102 grid_collocate_task_list 129 9.7 5.195 5.969 5.195 5.969 fft3d_ps 1301 14.7 2.850 2.921 5.891 5.952 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.529 5.589 potential_pw2rs 129 12.3 0.023 0.024 4.572 4.594 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.474 4.475 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.412 4.468 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.342 4.421 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.232 4.285 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.088000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1073.636364, yerr=18.306843 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.535308E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58346. MP_Allreduce 11057 1167. MP_Sync 87 MP_Alltoall 1712 18838186. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.033 173.849 173.849 qs_mol_dyn_low 1 2.0 0.003 0.003 173.396 173.409 qs_forces 11 3.9 0.004 0.004 173.271 173.279 qs_energies 11 4.9 0.003 0.006 165.639 165.647 scf_env_do_scf 11 5.9 0.001 0.001 148.301 148.304 velocity_verlet 10 3.0 0.020 0.023 114.002 114.006 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 112.492 112.493 dbcsr_multiply_generic 2507 12.6 0.180 0.191 73.956 74.485 qs_scf_new_mos 117 7.6 0.001 0.001 73.897 73.983 qs_scf_loop_do_ot 117 8.6 0.001 0.001 73.896 73.983 ot_scf_mini 117 9.6 0.003 0.004 69.411 69.477 multiply_cannon 2507 13.6 0.587 0.620 54.247 58.624 multiply_cannon_loop 2507 14.6 0.449 0.460 49.579 50.558 ot_mini 117 10.6 0.001 0.001 39.401 39.463 init_scf_loop 11 6.9 0.000 0.000 35.663 35.664 mp_waitall_1 125778 16.7 25.678 32.669 25.678 32.669 prepare_preconditioner 11 7.9 0.000 0.000 31.708 31.733 make_preconditioner 11 8.9 0.000 0.000 31.708 31.733 rebuild_ks_matrix 128 8.3 0.001 0.001 29.991 30.113 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.991 30.112 make_full_inverse_cholesky 11 9.9 0.016 0.025 29.621 29.872 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.213 27.325 multiply_cannon_multrec 10028 15.6 10.402 14.417 17.721 20.502 ot_diis_step 117 11.6 0.020 0.020 19.922 19.922 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.487 19.822 apply_single 128 13.6 0.001 0.001 19.487 19.822 qs_ot_get_derivative 117 11.6 0.002 0.002 19.410 19.480 multiply_cannon_metrocomm3 10028 15.6 0.024 0.026 12.196 19.305 make_m2s 5014 13.6 0.066 0.069 16.167 18.590 make_images 5014 14.6 2.299 2.847 15.859 18.284 cp_fm_cholesky_invert 11 10.9 18.100 18.107 18.100 18.107 qs_ot_get_p 128 10.4 0.001 0.001 17.119 17.202 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.327 15.370 calculate_rho_elec 128 8.7 0.259 0.269 15.326 15.370 sum_up_and_integrate 128 10.3 0.182 0.192 15.060 15.109 integrate_v_rspace 128 11.3 0.004 0.004 14.878 14.936 qs_ot_p2m_diag 83 11.4 0.496 0.501 13.466 13.481 make_images_data 5014 15.6 0.051 0.061 9.864 12.462 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.342 12.345 multiply_cannon_sync_h2d 10028 15.6 11.662 12.178 11.662 12.178 hybrid_alltoall_any 5200 16.5 0.811 3.561 9.696 11.945 init_scf_run 11 5.9 0.001 0.015 10.484 10.485 scf_env_initial_rho_setup 11 6.9 0.007 0.015 10.483 10.484 pw_transfer 1547 11.6 0.087 0.099 9.470 9.503 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.337 9.348 cp_fm_diag_elpa_base 83 14.4 9.093 9.170 9.330 9.341 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.244 9.285 grid_integrate_task_list 128 12.3 7.736 8.267 7.736 8.267 fft_wrap_pw1pw2_140 523 13.2 1.916 1.956 8.194 8.242 cp_fm_cholesky_decompose 22 10.9 7.921 8.025 7.921 8.025 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.808 7.859 density_rs2pw 128 9.7 0.006 0.006 6.849 7.753 dbcsr_mm_accdrv_process 20762 16.1 2.710 3.467 6.945 7.582 multiply_cannon_metrocomm1 10028 15.6 0.028 0.030 4.363 7.581 wfi_extrapolate 11 7.9 0.001 0.001 7.520 7.520 mp_allgather_i34 2507 14.6 2.856 7.277 2.856 7.277 calculate_dm_sparse 128 9.5 0.001 0.001 6.140 6.216 grid_collocate_task_list 128 9.7 5.464 6.142 5.464 6.142 mp_alltoall_d11v 2415 14.1 5.071 6.031 5.071 6.031 fft3d_ps 1291 14.7 2.763 2.841 5.712 5.768 dbcsr_complete_redistribute 395 12.7 2.128 2.178 5.171 5.542 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.301 5.302 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.182 5.216 rs_pw_transfer 1046 11.9 0.013 0.014 4.134 5.049 potential_pw2rs 128 12.3 0.027 0.028 4.440 4.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.093 4.127 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.596 3.902 multiply_cannon_metrocomm4 7521 15.6 0.024 0.028 1.858 3.854 mp_irecv_dv 28860 15.9 1.823 3.786 1.823 3.786 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.672 3.695 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.683 3.693 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.346 3.671 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.567 3.649 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.849000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1416.272727, yerr=56.579937 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.119854E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350290592 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58881. MP_Allreduce 11127 1502. MP_Sync 87 MP_Alltoall 1712 36974169. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.045 301.056 301.057 qs_mol_dyn_low 1 2.0 0.003 0.003 300.482 300.497 qs_forces 11 3.9 0.029 0.034 300.390 300.392 qs_energies 11 4.9 0.002 0.002 290.952 290.965 scf_env_do_scf 11 5.9 0.001 0.001 268.371 268.385 velocity_verlet 10 3.0 0.004 0.017 216.671 216.679 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 142.144 142.147 init_scf_loop 11 6.9 0.000 0.000 125.975 125.981 prepare_preconditioner 11 7.9 0.000 0.000 120.855 120.890 make_preconditioner 11 8.9 0.000 0.000 120.855 120.890 make_full_inverse_cholesky 11 9.9 0.035 0.039 96.443 117.985 qs_scf_new_mos 117 7.6 0.001 0.001 91.522 91.694 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.521 91.693 ot_scf_mini 117 9.6 0.004 0.004 86.641 86.762 dbcsr_multiply_generic 2507 12.6 0.210 0.221 84.357 85.373 cp_fm_upper_to_full 105 14.8 54.017 77.443 54.017 77.443 multiply_cannon 2507 13.6 0.712 0.768 59.191 60.290 multiply_cannon_loop 2507 14.6 0.473 0.482 55.338 57.559 ot_mini 117 10.6 0.001 0.001 45.274 45.417 dbcsr_complete_redistribute 395 12.7 3.990 4.036 30.047 43.252 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.691 39.909 rebuild_ks_matrix 128 8.3 0.001 0.001 38.336 38.521 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 38.336 38.521 transfer_fm_to_dbcsr 11 9.9 0.030 0.034 24.366 37.415 mp_alltoall_i22 716 14.1 22.200 35.722 22.200 35.722 qs_ks_update_qs_env 128 7.6 0.001 0.001 35.324 35.502 mp_waitall_1 103674 16.8 28.946 33.648 28.946 33.648 cp_fm_cholesky_invert 11 10.9 33.438 33.445 33.438 33.445 qs_ot_get_p 128 10.4 0.001 0.001 25.806 25.945 qs_ot_get_derivative 117 11.6 0.002 0.002 24.333 24.455 qs_ot_p2m_diag 83 11.4 0.879 0.884 21.669 21.698 make_m2s 5014 13.6 0.075 0.078 20.300 21.375 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 19.136 21.149 make_images 5014 14.6 3.760 3.968 19.822 20.902 ot_diis_step 117 11.6 0.022 0.023 20.894 20.894 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.483 20.502 calculate_rho_elec 128 8.7 0.483 0.484 20.482 20.502 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.934 20.402 apply_single 128 13.6 0.001 0.001 19.933 20.401 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.946 19.947 sum_up_and_integrate 128 10.3 0.321 0.323 19.544 19.631 integrate_v_rspace 128 11.3 0.004 0.004 19.222 19.310 multiply_cannon_multrec 10028 15.6 10.511 12.324 17.949 18.045 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.769 16.769 cp_fm_diag_elpa_base 83 14.4 12.249 13.876 16.765 16.765 multiply_cannon_sync_h2d 10028 15.6 15.663 15.690 15.663 15.690 hybrid_alltoall_any 5200 16.5 1.299 3.031 11.185 13.161 make_images_data 5014 15.6 0.058 0.063 11.007 12.920 init_scf_run 11 5.9 0.000 0.001 12.504 12.505 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.504 12.504 pw_transfer 1547 11.6 0.094 0.095 11.391 11.396 fft_wrap_pw1pw2 1291 12.7 0.012 0.012 11.155 11.161 fft_wrap_pw1pw2_140 523 13.2 3.060 3.084 9.902 9.909 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.518 9.618 wfi_extrapolate 11 7.9 0.001 0.001 9.179 9.180 mp_alltoall_d11v 2415 14.1 8.252 9.140 8.252 9.140 dbcsr_mm_accdrv_process 20762 16.1 3.841 5.722 7.199 9.080 cp_fm_cholesky_decompose 22 10.9 8.882 8.981 8.882 8.981 grid_integrate_task_list 128 12.3 8.571 8.768 8.571 8.768 density_rs2pw 128 9.7 0.006 0.006 7.959 8.125 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.034 8.046 calculate_dm_sparse 128 9.5 0.001 0.001 6.712 6.782 grid_collocate_task_list 128 9.7 6.430 6.509 6.430 6.509 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.348 6.447 fft3d_ps 1291 14.7 2.840 2.858 6.247 6.280 rs_scatter_matrices 139 9.7 3.699 4.486 6.049 6.273 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.025 6.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=301.057000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2793.636364, yerr=166.557264 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.259368E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 10446099. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.048 85.498 85.498 qs_energies 1 2.0 0.000 0.000 84.729 84.736 ls_scf 1 3.0 0.000 0.000 83.827 83.834 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.704 72.876 multiply_cannon 111 7.7 0.017 0.020 55.951 57.269 multiply_cannon_loop 111 8.7 0.210 0.227 52.604 53.913 ls_scf_main 1 4.0 0.000 0.000 52.355 52.356 density_matrix_trs4 2 5.0 0.002 0.003 46.748 46.830 ls_scf_init_scf 1 4.0 0.000 0.000 28.413 28.418 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.239 27.290 mp_waitall_1 11031 10.9 22.610 25.229 22.610 25.229 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.126 25.142 multiply_cannon_multrec 2664 9.7 8.186 9.018 15.624 17.474 multiply_cannon_sync_h2d 2664 9.7 13.474 15.289 13.474 15.289 make_m2s 222 7.7 0.010 0.012 13.109 13.545 make_images 222 8.7 0.101 0.112 13.087 13.524 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.872 12.525 make_images_data 222 9.7 0.005 0.006 7.635 8.198 dbcsr_mm_accdrv_process 4760 10.4 0.514 0.621 7.056 8.067 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.439 7.768 hybrid_alltoall_any 227 10.6 0.218 1.840 6.590 7.660 dbcsr_mm_accdrv_process_sort 4760 11.4 6.340 7.264 6.340 7.264 calculate_norms 4752 9.8 5.526 6.372 5.526 6.372 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.071 5.204 mp_sum_l 887 5.1 3.104 4.834 3.104 4.834 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.046 4.016 mp_irecv_dv 6231 10.9 2.028 3.980 2.028 3.980 make_images_sizes 222 9.7 0.000 0.000 0.688 3.549 mp_alltoall_i44 222 10.7 0.688 3.549 0.688 3.549 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.287 3.434 arnoldi_extremal 4 6.8 0.000 0.000 3.246 3.267 arnoldi_normal_ev 4 7.8 0.001 0.003 3.246 3.267 build_subspace 16 8.4 0.009 0.012 3.155 3.157 ls_scf_post 1 4.0 0.000 0.000 3.058 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.882 2.918 dbcsr_special_finalize 555 9.7 0.005 0.006 2.424 2.762 dbcsr_merge_single_wm 555 10.7 0.462 0.595 2.415 2.753 make_images_pack 222 9.7 2.212 2.624 2.214 2.625 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.317 2.563 dbcsr_sort_data 658 11.4 2.212 2.506 2.212 2.506 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.462 2.070 2.464 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.344 2.425 buffer_matrices_ensure_size 222 8.7 1.755 2.102 1.755 2.102 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.819 1.820 rebuild_ks_matrix 3 7.3 0.000 0.000 1.810 1.811 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.810 1.811 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.498000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.089898E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.043 91.303 91.304 qs_energies 1 2.0 0.000 0.000 90.607 90.611 ls_scf 1 3.0 0.000 0.000 89.270 89.276 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.317 75.657 multiply_cannon 111 7.7 0.030 0.043 53.464 56.828 ls_scf_main 1 4.0 0.000 0.000 54.860 54.868 multiply_cannon_loop 111 8.7 0.117 0.124 50.167 52.916 density_matrix_trs4 2 5.0 0.002 0.003 49.096 49.316 ls_scf_init_scf 1 4.0 0.000 0.000 30.871 30.873 mp_waitall_1 9105 10.9 20.997 30.316 20.997 30.316 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.666 29.757 multiply_cannon_multrec 1332 9.7 13.389 17.331 22.744 27.806 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.265 27.277 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.583 21.048 make_m2s 222 7.7 0.008 0.009 15.419 16.178 make_images 222 8.7 1.589 1.945 15.389 16.149 dbcsr_mm_accdrv_process 4041 10.4 0.276 0.437 8.948 10.536 dbcsr_mm_accdrv_process_sort 4041 11.4 8.545 10.099 8.545 10.099 make_images_data 222 9.7 0.004 0.005 8.841 9.846 hybrid_alltoall_any 227 10.6 0.523 2.431 8.238 9.329 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.244 7.826 mp_sum_l 887 5.1 5.116 7.813 5.116 7.813 mp_irecv_dv 3311 11.0 3.225 7.751 3.225 7.751 calculate_norms 2376 9.8 6.006 6.786 6.006 6.786 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.936 6.123 multiply_cannon_sync_h2d 1332 9.7 4.790 5.793 4.790 5.793 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.257 arnoldi_extremal 4 6.8 0.000 0.000 4.595 4.615 arnoldi_normal_ev 4 7.8 0.001 0.005 4.595 4.615 build_subspace 16 8.4 0.014 0.021 4.338 4.341 ls_scf_post 1 4.0 0.000 0.000 3.540 3.545 ls_scf_store_result 1 5.0 0.000 0.000 3.243 3.361 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.116 3.348 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.215 2.736 3.216 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.215 2.817 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.643 2.728 mp_allgather_i34 111 8.7 0.992 2.509 0.992 2.509 make_images_pack 222 9.7 2.029 2.389 2.032 2.391 dbcsr_sort_data 436 11.2 1.832 2.072 1.832 2.072 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.872 1.874 rebuild_ks_matrix 3 7.3 0.000 0.000 1.859 1.861 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.859 1.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.304000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1713.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/23/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 8.404608E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 353133 0.0% 0.0% 100.0% average stack size 0.0 0.0 27282.1 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.776998E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.083 95.533 95.534 qs_energies 1 2.0 0.000 0.000 94.836 94.855 ls_scf 1 3.0 0.000 0.001 93.347 93.356 dbcsr_multiply_generic 111 6.7 0.016 0.018 77.581 77.855 ls_scf_main 1 4.0 0.002 0.018 58.362 58.368 multiply_cannon 111 7.7 0.042 0.121 53.229 57.231 multiply_cannon_loop 111 8.7 0.101 0.119 49.696 53.761 density_matrix_trs4 2 5.0 0.003 0.024 52.320 52.505 mp_waitall_1 7281 11.0 24.127 33.769 24.127 33.769 ls_scf_init_scf 1 4.0 0.009 0.053 31.408 31.413 ls_scf_init_matrix_S 1 5.0 0.003 0.018 30.052 30.134 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.415 27.431 multiply_cannon_multrec 888 9.7 12.709 15.285 21.389 24.766 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.060 22.892 make_m2s 222 7.7 0.007 0.008 17.279 18.507 make_images 222 8.7 1.978 2.313 17.241 18.466 hybrid_alltoall_any 227 10.6 0.622 2.834 9.521 11.005 make_images_data 222 9.7 0.004 0.005 9.870 10.879 mp_sum_l 887 5.1 5.516 9.516 5.516 9.516 dbcsr_mm_accdrv_process 3754 10.4 0.234 0.418 8.194 9.432 dbcsr_mm_accdrv_process_sort 3754 11.4 7.809 9.015 7.809 9.015 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.287 7.667 multiply_cannon_sync_h2d 888 9.7 6.026 7.293 6.026 7.293 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.448 6.820 mp_irecv_dv 2335 11.1 2.433 6.769 2.433 6.769 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.825 6.690 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.954 5.200 arnoldi_extremal 4 6.8 0.000 0.000 5.099 5.112 arnoldi_normal_ev 4 7.8 0.001 0.005 5.099 5.112 build_subspace 16 8.4 0.014 0.020 4.790 4.797 calculate_norms 1584 9.8 4.315 4.692 4.315 4.692 mp_allgather_i34 111 8.7 1.366 3.923 1.366 3.923 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.411 3.742 ls_scf_post 1 4.0 0.000 0.001 3.577 3.598 dbcsr_matrix_vector_mult_local 304 10.0 3.004 3.575 3.006 3.577 ls_scf_store_result 1 5.0 0.000 0.000 3.264 3.365 ls_scf_dm_to_ks 2 5.0 0.000 0.007 2.889 2.988 make_images_sizes 222 9.7 0.000 0.000 1.106 2.388 mp_alltoall_i44 222 10.7 1.105 2.387 1.105 2.387 dbcsr_sort_data 325 11.1 1.853 2.151 1.853 2.151 make_images_pack 222 9.7 1.815 2.081 1.818 2.084 dbcsr_data_release 9322 10.9 1.328 2.004 1.328 2.004 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.943 1.945 rebuild_ks_matrix 3 7.3 0.000 0.000 1.925 1.927 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.017 1.925 1.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.534000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2188.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/24/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 10.747127E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 369794 0.0% 0.0% 100.0% average stack size 0.0 0.0 26053.0 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 3.335299E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.065 98.071 98.072 qs_energies 1 2.0 0.000 0.000 97.406 97.412 ls_scf 1 3.0 0.000 0.001 95.683 95.688 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.050 79.314 ls_scf_main 1 4.0 0.000 0.002 59.375 59.376 multiply_cannon 111 7.7 0.061 0.173 51.877 56.458 density_matrix_trs4 2 5.0 0.002 0.004 53.175 53.300 multiply_cannon_loop 111 8.7 0.115 0.127 46.844 50.377 ls_scf_init_scf 1 4.0 0.000 0.002 32.986 32.989 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.749 31.817 matrix_sqrt_Newton_Schulz 2 6.5 0.014 0.022 29.208 29.239 mp_waitall_1 6369 11.0 22.887 29.016 22.887 29.016 multiply_cannon_multrec 1332 9.7 14.284 17.796 22.280 25.680 make_m2s 222 7.7 0.008 0.009 21.275 22.651 make_images 222 8.7 3.152 3.612 21.224 22.603 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.149 17.491 make_images_data 222 9.7 0.004 0.005 11.924 13.472 hybrid_alltoall_any 227 10.6 0.802 3.771 11.327 12.936 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.396 7.641 9.210 dbcsr_mm_accdrv_process_sort 3641 11.4 7.263 8.770 7.263 8.770 mp_sum_l 887 5.1 4.307 8.178 4.307 8.178 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.303 6.414 multiply_cannon_metrocomm4 1110 9.7 0.004 0.007 2.083 6.047 multiply_cannon_sync_h2d 1332 9.7 5.535 6.010 5.535 6.010 mp_irecv_dv 3229 10.9 2.058 5.974 2.058 5.974 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.652 5.459 arnoldi_extremal 4 6.8 0.000 0.003 5.433 5.459 arnoldi_normal_ev 4 7.8 0.004 0.007 5.433 5.458 build_subspace 16 8.4 0.019 0.052 4.890 4.899 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.587 4.773 calculate_norms 2376 9.8 4.193 4.508 4.193 4.508 mp_allgather_i34 111 8.7 2.137 4.331 2.137 4.331 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.555 3.852 dbcsr_matrix_vector_mult_local 304 10.0 3.160 3.658 3.162 3.660 dbcsr_sort_data 658 11.4 3.135 3.415 3.135 3.415 ls_scf_post 1 4.0 0.000 0.001 3.321 3.327 dbcsr_special_finalize 555 9.7 0.006 0.008 2.886 3.181 dbcsr_merge_single_wm 555 10.7 0.539 0.657 2.877 3.174 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.073 3.121 ls_scf_store_result 1 5.0 0.000 0.000 2.992 3.069 dbcsr_data_release 10477 10.7 1.579 2.416 1.579 2.416 dbcsr_finalize 304 7.8 0.050 0.064 1.822 1.998 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.072000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/25/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 15.383312E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 336818 0.0% 0.0% 100.0% average stack size 0.0 0.0 28603.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 4.710060E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.057 99.097 99.098 qs_energies 1 2.0 0.000 0.000 98.273 98.278 ls_scf 1 3.0 0.000 0.000 96.324 96.330 dbcsr_multiply_generic 111 6.7 0.018 0.018 77.798 78.020 ls_scf_main 1 4.0 0.000 0.000 62.023 62.024 multiply_cannon 111 7.7 0.108 0.171 55.363 60.228 density_matrix_trs4 2 5.0 0.002 0.003 54.758 54.835 multiply_cannon_loop 111 8.7 0.070 0.077 50.758 52.442 mp_waitall_1 5436 11.0 26.195 31.844 26.195 31.844 ls_scf_init_scf 1 4.0 0.000 0.000 30.742 30.743 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.454 29.494 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.289 27.303 multiply_cannon_multrec 444 9.7 13.994 16.243 21.122 23.119 make_m2s 222 7.7 0.006 0.007 17.627 20.185 make_images 222 8.7 3.739 4.461 17.563 20.123 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.018 15.980 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.177 15.578 make_images_data 222 9.7 0.003 0.004 9.805 12.303 hybrid_alltoall_any 227 10.6 0.791 3.773 9.602 12.126 dbcsr_mm_accdrv_process 3003 10.4 0.163 0.333 6.841 7.985 multiply_cannon_sync_h2d 444 9.7 6.560 7.752 6.560 7.752 dbcsr_mm_accdrv_process_sort 3003 11.4 6.528 7.643 6.528 7.643 mp_allgather_i34 111 8.7 2.818 6.952 2.818 6.952 arnoldi_extremal 4 6.8 0.000 0.000 5.760 5.773 arnoldi_normal_ev 4 7.8 0.002 0.005 5.759 5.773 build_subspace 16 8.4 0.015 0.020 5.361 5.369 mp_sum_l 887 5.1 2.840 5.006 2.840 5.006 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.571 4.726 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.124 4.318 dbcsr_matrix_vector_mult_local 304 10.0 3.650 4.124 3.652 4.126 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.649 4.043 mp_irecv_dv 1241 11.2 1.632 4.010 1.632 4.010 calculate_norms 792 9.8 3.572 3.766 3.572 3.766 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.629 3.744 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.914 3.652 ls_scf_post 1 4.0 0.000 0.000 3.559 3.564 make_images_sizes 222 9.7 0.000 0.000 1.135 3.420 mp_alltoall_i44 222 10.7 1.135 3.420 1.135 3.420 ls_scf_store_result 1 5.0 0.000 0.000 3.344 3.381 dbcsr_finalize 304 7.8 0.062 0.078 2.209 2.332 dbcsr_merge_all 275 8.9 0.473 0.528 2.057 2.159 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.080 2.081 rebuild_ks_matrix 3 7.3 0.000 0.000 2.048 2.049 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.048 2.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.098000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3683.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.873267E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.094 107.950 107.951 qs_energies 1 2.0 0.000 0.000 106.550 106.571 ls_scf 1 3.0 0.000 0.000 103.620 103.641 dbcsr_multiply_generic 111 6.7 0.024 0.026 77.241 77.335 ls_scf_main 1 4.0 0.000 0.000 65.889 65.891 density_matrix_trs4 2 5.0 0.002 0.003 56.574 56.634 multiply_cannon 111 7.7 0.172 0.277 49.945 51.813 multiply_cannon_loop 111 8.7 0.068 0.070 46.449 47.421 ls_scf_init_scf 1 4.0 0.000 0.000 34.060 34.061 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.486 32.499 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.651 29.661 mp_waitall_1 4527 11.1 22.045 25.841 22.045 25.841 make_m2s 222 7.7 0.007 0.007 23.833 24.810 make_images 222 8.7 4.601 4.992 23.723 24.698 multiply_cannon_multrec 444 9.7 17.912 18.461 22.585 23.145 hybrid_alltoall_any 227 10.6 1.664 3.642 12.843 15.486 make_images_data 222 9.7 0.004 0.004 13.052 15.461 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.417 10.926 multiply_cannon_sync_h2d 444 9.7 8.845 8.894 8.845 8.894 arnoldi_extremal 4 6.8 0.000 0.000 7.289 7.299 arnoldi_normal_ev 4 7.8 0.003 0.008 7.288 7.299 build_subspace 16 8.4 0.026 0.036 6.746 6.757 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.372 5.528 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.272 5.363 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.282 dbcsr_matrix_vector_mult_local 304 10.0 4.933 5.239 4.935 5.241 dbcsr_mm_accdrv_process 1814 10.4 0.230 0.316 4.509 4.636 dbcsr_mm_accdrv_process_sort 1814 11.4 4.210 4.343 4.210 4.343 ls_scf_post 1 4.0 0.000 0.000 3.671 3.690 mp_allgather_i34 111 8.7 1.108 3.490 1.108 3.490 make_images_sizes 222 9.7 0.000 0.000 1.417 3.445 mp_alltoall_i44 222 10.7 1.417 3.445 1.417 3.445 ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.430 calculate_norms 792 9.8 3.244 3.279 3.244 3.279 dbcsr_finalize 304 7.8 0.082 0.090 3.097 3.168 dbcsr_complete_redistribute 5 7.6 1.491 1.524 2.824 2.946 dbcsr_merge_all 275 8.9 0.892 0.918 2.879 2.944 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.899 2.899 dbcsr_data_release 12724 10.6 2.325 2.864 2.325 2.864 matrix_ls_to_qs 2 6.0 0.000 0.000 2.457 2.582 dbcsr_sort_data 325 11.1 2.445 2.495 2.445 2.495 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.490 2.491 rebuild_ks_matrix 3 7.3 0.000 0.000 2.423 2.425 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.423 2.425 dbcsr_new_transposed 4 7.5 0.247 0.261 2.261 2.272 dbcsr_frobenius_norm 74 6.6 2.060 2.135 2.190 2.223 dbcsr_add_d 103 6.2 0.000 0.000 2.139 2.210 dbcsr_add_anytype 103 7.2 0.860 0.892 2.139 2.209 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.951000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6900.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 585.879552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4037197. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.104 256.860 256.862 qs_mol_dyn_low 1 2.0 0.005 0.053 255.646 255.667 qs_forces 5 3.8 0.025 0.048 255.549 255.553 qs_energies 5 4.8 0.002 0.048 252.376 252.411 scf_env_do_scf 5 5.8 0.001 0.018 234.532 234.536 scf_env_do_scf_inner_loop 105 6.6 0.005 0.060 205.442 205.455 qs_scf_new_mos 105 7.6 0.000 0.001 159.982 160.164 qs_scf_loop_do_ot 105 8.6 0.001 0.001 159.982 160.164 ot_scf_mini 105 9.6 0.003 0.004 150.244 150.413 dbcsr_multiply_generic 1445 12.2 0.126 0.133 136.202 136.539 multiply_cannon 1445 13.2 0.276 0.290 116.443 118.639 multiply_cannon_loop 1445 14.2 2.407 2.520 114.314 115.561 velocity_verlet 4 3.0 0.003 0.016 110.991 110.992 ot_mini 105 10.6 0.001 0.001 60.319 60.443 qs_ot_get_p 112 10.4 0.001 0.001 59.788 60.072 qs_ot_p2m_diag 40 11.0 0.020 0.031 48.379 48.480 cp_dbcsr_syevd 40 12.0 0.002 0.003 45.019 45.020 multiply_cannon_multrec 69360 15.2 31.685 36.771 39.534 44.978 mp_waitall_1 488190 16.1 35.498 43.822 35.498 43.822 cp_fm_syevd 40 13.0 0.000 0.000 39.485 39.645 qs_ot_get_derivative 55 11.6 0.001 0.007 38.655 38.819 multiply_cannon_sync_h2d 69360 15.2 30.569 35.162 30.569 35.162 multiply_cannon_metrocomm3 69360 15.2 0.199 0.212 25.110 34.801 cp_fm_redistribute_end 40 14.0 17.259 34.428 17.267 34.431 cp_fm_syevd_base 40 14.0 17.154 34.332 17.154 34.332 rebuild_ks_matrix 110 8.4 0.000 0.000 30.947 31.128 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.020 30.947 31.127 init_scf_loop 7 6.6 0.001 0.019 29.050 29.052 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.447 28.622 prepare_preconditioner 7 7.6 0.000 0.001 23.808 23.843 make_preconditioner 7 8.6 0.000 0.002 23.808 23.843 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.002 23.267 apply_single 62 13.6 0.000 0.000 23.002 23.267 qs_rho_update_rho_low 110 7.6 0.001 0.001 20.934 21.303 calculate_rho_elec 110 8.6 0.030 0.033 20.934 21.302 ot_new_cg_direction 55 11.6 0.001 0.001 21.008 21.008 rs_pw_transfer 690 11.5 0.011 0.013 15.987 17.182 make_full_inverse_cholesky 7 9.6 0.000 0.000 16.128 16.181 density_rs2pw 110 9.6 0.006 0.007 14.832 16.029 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.915 15.071 init_scf_run 5 5.8 0.000 0.001 15.019 15.020 scf_env_initial_rho_setup 5 6.8 0.002 0.003 15.019 15.020 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.810 13.922 mp_sum_l 4764 12.2 12.016 12.925 12.016 12.925 pw_transfer 1645 12.4 0.084 0.114 12.638 12.892 fft_wrap_pw1pw2 1425 13.5 0.013 0.018 12.495 12.754 calculate_dm_sparse 110 9.5 0.000 0.001 11.425 11.557 cp_fm_cholesky_invert 7 10.6 11.176 11.186 11.176 11.186 fft_wrap_pw1pw2_240 915 15.0 1.188 1.282 10.514 10.737 qs_vxc_create 110 10.4 0.003 0.040 10.645 10.703 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.345 10.427 sum_up_and_integrate 60 10.3 0.028 0.031 10.248 10.259 integrate_v_rspace 60 11.3 0.002 0.003 10.220 10.231 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 10.175 10.192 check_diag 80 13.5 8.590 8.873 10.002 10.148 acc_transpose_blocks 69360 15.2 0.361 0.379 9.421 9.922 calculate_first_density_matrix 1 7.0 0.000 0.007 9.853 9.867 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.687 9.741 fft3d_pb 915 16.0 2.386 2.702 8.569 8.842 dbcsr_mm_accdrv_process 154766 15.8 4.038 4.230 7.718 8.522 multiply_cannon_metrocomm1 69360 15.2 0.091 0.097 4.422 8.165 acc_transpose_blocks_kernels 69360 16.2 0.852 0.895 7.502 7.896 make_m2s 2890 13.2 0.082 0.093 7.302 7.882 make_images 2890 14.2 0.242 0.262 7.191 7.772 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.445 7.710 make_full_single_inverse 7 9.6 0.001 0.002 7.381 7.417 xc_vxc_pw_create 60 11.3 0.039 0.051 7.143 7.201 jit_kernel_transpose 5 15.0 6.650 7.012 6.650 7.012 xc_pw_derive 510 13.4 0.006 0.007 6.382 6.452 potential_pw2rs 60 12.3 0.003 0.003 6.260 6.331 mp_alltoall_z22v 2340 17.7 5.683 6.053 5.683 6.053 mp_waitany 7680 13.5 4.461 5.829 4.461 5.829 rs_pw_transfer_RS2PW_30 110 11.6 1.608 1.691 5.171 5.674 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=256.862000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.800000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: fbf0cbccbd8baa6c7737d8e26b048d9e692b4a6f Summary: empty Status: OK